Norfentanyl

isomerdesign

Norfentanyl

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Norfentanyl

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SMILES:CCC(=O)N(C1=CC=CC=C1)C1CCNCC1

InChI:InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3

InChI key:PMCBDBWCQQBSRJ-UHFFFAOYSA-N

Synonymes: Norfentanyl,N-Phenyl-N-(4-piperidyl)propanamide,Fentanyl(-phenethyl+H),Fentanyl-M (Nor)
Catégories (non exhaustives):

Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
0.31
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-1.68
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-2.36
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Affinités

Affinités de liaison avec une liste de 61 sites de liaison prédéfinis. Ces affinités sont utilisées pour calculer les similarités d'interactions.

AF-A5X5Y0
AF-O95264
AF-P08588
AF-P08908
AF-P13945
AF-P18089
AF-P21728
AF-P21918
AF-P25100
AF-P28221
AF-P28566
AF-P46098
AF-Q9Y2T6
P08913_6KUX
P14416_6CM4
P18825_6KUW
P21917_5WIU
P28222_4IAR
P28223_6WGT
P28335_6BQH
P35462_3PBL
P41595_4IB4

Interaction de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C14H20...

N-Dealkylation of tertiary carboxamide BTMR1139
Reagents

InChI=1S/C9H11NO/c1-...

N-Dealkylation of tertiary carboxamide BTMR1139
Reagents

InChI=1S/C5H9NO/c7-5...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents

Metabolite: InChI=1S/C14H20...

Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Reagents

InChI=1S/C14H20N2O2/...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C14H20...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C14H20...

Hydroxylation of terminal methyl BTMR1061
Reagents

InChI=1S/C14H20N2O2/...

Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C14H18...

Ring opening of N-substituted piperidine BTMR1188
Enzymes: CYP3A4
Reagents

Metabolite: InChI=1S/C14H20...

Réactions qui produisent du métabolisme à partir de cette molécule
N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-Furanylethylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-T-2) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-T-7) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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Fentanyl isothiocyanate

N-Dealkylation of alicyclic tertiary amine BTMR1144
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β,β-Difluorofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-T-4) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(3-Fluorophenyl)-2-oxoethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(DOC) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(DOB) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(MDA)-Fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(DOET) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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4″-Fluorofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2-APB) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-D) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-Hydroxy-2-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-Cyanoethylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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3″,4″-Dimethoxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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2″,6″-Dimethoxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
psychonaut

Fentanyl

tripsit

fentanyl

isomerdesign

Fentanyl

pubchem

Fentanyl

druglab

Fentanyl

drugmap

Fentanyl

wiki

Fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-B)-Fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(2,4-Difluorophenyl)-2-oxoethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(2,4-Difluorophenyl)-2-fluoroethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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β-Hydroxy-thiofentanyl

wiki

Betahydroxythiofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-{1-[2-(2,4-Difluorophenyl)-2-hydroxyethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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β-Hydroxyfentanyl

wiki

Betahydroxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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Fentranyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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α-Methyl-thiofentanyl

wiki

Alphamethylthiofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(DOM) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[1-(4-Bromophenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(1-{3-Oxo-3-[(propan-2-yl)amino]propyl}piperidin-4-yl)-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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Phenylpropyl-norfentanyl

wiki

Homofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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α-Methylfentanyl

wiki

Α-Methylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(2-Fluorophenyl)-2-oxoethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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4″-Nitrofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-IP) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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3″,5″-Dimethoxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-T) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-TFM) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(4-Fluorophenyl)-2-oxoethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
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Propyl-norfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-C) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-G) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2,5-DMA) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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2″,3″-Dimethoxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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2″,4″-Dimethoxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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Thenylfentanyl

wiki

Thenylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[2-(2-Fluorophenyl)-2-hydroxyethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-N) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-{1-[2-(3,5-Difluorophenyl)-2-hydroxyethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-I) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(DOI) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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2″-Fluorofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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β-Methylfentanyl

wiki

Beta-Methylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(2C-B-FLY) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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3″-Methylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-{1-[3-(tert-Butylamino)-3-oxopropyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(6-APDB) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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Propan-2-yl 2-{4-[phenyl(propanoyl)amino]piperidin-1-yl}propanoate

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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tert-Butyl 2-{4-[phenyl(propanoyl)amino]piperidin-1-yl}propanoate

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-P) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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Phenoxyethyl-norfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(6-APB) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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4″-Methylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-Benzylfentanyl

wiki

Benzylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-(3-Ethylindole) norfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-H)-Fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-{1-[2-Fluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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2″-Methylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-{1-[2-(2,6-Difluorophenyl)-2-hydroxyethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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β-Fluorofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-{1-[2-Fluoro-2-(4-fluorophenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-Methyl norfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(3C-B-FLY) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(2C-E) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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Thiofentanyl

wiki

Thiofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
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N-Phenoxypropylfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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Benzofuranyl-fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-{1-[2-(3-Fluorophenyl)-2-hydroxyethyl]piperidin-4-yl}-N-phenylpropanamide

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(3,4,5-TMA) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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N-(DOBU) fentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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4″-Methoxyfentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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RR-49

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
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3″-Fluorofentanyl

N-Dealkylation of alicyclic tertiary amine BTMR1144
Products
isomerdesign

N-{1-[4-Oxo-3,3-diphenyl-4-(pyrrolidin-1-yl)butyl]piperidin-4-yl}-N-phenylpropanamide