3,4-dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide

• ChemBase ID: 125656
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: Clc1ccc(C(=O)NCC2(CCCCC2)N(C)C)cc1Cl
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)
• InChIKey: JMZROFPPEXCTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide
• IUPAC Traditional name: 3,4-dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide
• Synonyms: AH-7921; AH-7921

Database IDs

• CAS Number: 55154-30-8
• PubChem SID: 162220006
• PubChem CID: 187760
• Chemspider ID: 163208
• Wikipedia Title: AH-7921

CALCULATED PROPERTIES

• Acid pKa: 14.37879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6195564
• LogD (pH = 7.4): 1.926403
• Log P: 3.9973352
• Molar Refractivity: 88.5656 cm^3
• Polarizability: 34.312637 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true