2-(3,4-dichlorophenyl)-N-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 127783
• Molecular Formular: C21H24Cl2N2O
• Molecular Mass: 391.33406
• Monoisotopic Mass: 390.12656876
• SMILES: Clc1ccc(cc1Cl)CC(=O)N(C)C(c1ccccc1)CN1CCCC1
• Canonical SMILES: O=C(N(C(c1ccccc1)CN1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3
• InChIKey: AEJOEPSMZCEYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-N-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-N-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: ICI-199,441

Database IDs

• CAS Number: 115199-84-3
• PubChem SID: 162222101
• PubChem CID: 3082718; 4545429
• CHEMBL: 38576
• Wikipedia Title: ICI-199,441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6424963
• LogD (pH = 7.4): 3.3477054
• Log P: 4.668175
• Molar Refractivity: 108.4337 cm^3
• Polarizability: 42.253487 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true