(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamide

• ChemBase ID: 179485
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: c1c(c(cc(c1)CCN(C(=O)CC[C@](c1cc(c(cc1)OC)OC)(C(C)C)C#N)C)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN(C(=O)CC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
• InChI: InChI=1S/C27H36N2O5/c1-19(2)27(18-28,21-9-11-23(32-5)25(17-21)34-7)14-12-26(30)29(3)15-13-20-8-10-22(31-4)24(16-20)33-6/h8-11,16-17,19H,12-15H2,1-7H3/t27-/m1/s1
• InChIKey: XUFOEFUGSOMTFC-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamide
• IUPAC Traditional name: (4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamide
• Synonyms: (γS)-γ-Cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-methyl-γ-(1-methylethyl)benzenebutanamide; (S)-Verapamilamide

Database IDs

• CAS Number: 204642-98-8
• PubChem SID: 164235395
• PubChem CID: 29987912

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0912848
• LogD (pH = 7.4): 4.0912857
• Log P: 4.0912857
• Molar Refractivity: 132.2734 cm^3
• Polarizability: 51.300102 Å^3
• Polar Surface Area: 81.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Syrup

DETAILS

Toronto Research Chemicals - V124950

A precursor for the synthesis of (S)-Verapamil.