2-(3,4-dimethoxyphenyl)-2-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-3-methylbutanenitrile hydrochloride

• ChemBase ID: 165336
• Molecular Formular: C26H37ClN2O4
• Molecular Mass: 477.03598
• Monoisotopic Mass: 476.24418535
• SMILES: c1(c(ccc(c1)CCN(CCC(c1cc(c(cc1)OC)OC)(C(C)C)C#N)C)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C.Cl
• InChI: InChI=1S/C26H36N2O4.ClH/c1-19(2)26(18-27,21-9-11-23(30-5)25(17-21)32-7)13-15-28(3)14-12-20-8-10-22(29-4)24(16-20)31-6;/h8-11,16-17,19H,12-15H2,1-7H3;1H
• InChIKey: FVLOHGQKBZSXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-3-methylbutanenitrile hydrochloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-3-methylbutanenitrile hydrochloride
• Synonyms: α-[2-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]ethyl]-3,4-dimethoxy-α-(1-methylethyl)benzeneacetonitrile Hydrochloride; 4-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylbutyronitrile Monohydrochloride; D 517 Hydrochloride (Verapamil Impurity)

Database IDs

• CAS Number: 1794-55-4
• PubChem SID: 162259469
• PubChem CID: 71315155

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5998603
• LogD (pH = 7.4): 3.3157985
• Log P: 4.598617
• Molar Refractivity: 128.0469 cm^3
• Polarizability: 49.69832 Å^3
• Polar Surface Area: 63.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D100045

Verapamil (V125000) impurity.

REFERENCES

• Arrendale, R.F., et al.: J. Chromatog., 518, 307 (1990)