CAS 114528-79-9(anhydrous)|2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide hydrate hydrochloride|trans-(1S,2S)-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexy...

General Information

Structure

Molecular Formula

C₁₉H₂₉Cl₃N₂O₂

Molecular Mass

423.80476

Exact Mass

422.12946122

Charge

InChI

InChI=1S/C19H26Cl2N2O.ClH.H2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;;/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H;1H2/t17-,18-;;/m0../s1

InChIKey

UWPRPWMHQDPOFR-MPGISEFESA-N

Canonic Smiles

O=C(N([C@H]1CCCC[C@@H]1N1CCCC1)C)Cc1ccc(c(c1)Cl)Cl.O.Cl

Isomeric Smiles

CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc(c(c1)Cl)Cl.O.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.8841541

LogD (pH = 7.4)

2.0654433

Log P

4.2984037

Molar Refractivity

100.2343

Polarizability

39.308075

Polar Surface Area

23.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide hydrate hydrochloride

Synonyms

trans-(1S,2S)-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]benzeneacetamide hydrochloride hydrate(-)-trans-(1S,2S)-U-50488 hydrochloride hydrate

IUPAC name

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide hydrate hydrochloride

Names and Identifiers

Registration numbers

CAS Number

114528-79-9(anhydrous)

MDL Number

MFCD11044455

PubChem SID

24278019162228204

PubChem CID

16220065