2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-[(1,1,1,3,3,3-2H6)propan-2-yl]pentanenitrile hydrochloride

• ChemBase ID: 175735
• Molecular Formular: C26H37ClN2O4
• Molecular Mass: 477.03598
• Monoisotopic Mass: 476.24418535
• SMILES: c1(c(ccc(c1)C(CCCNCCc1ccc(c(c1)OC)OC)(C(C)C)C#N)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCNCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N.Cl
• InChI: InChI=1S/C26H36N2O4.ClH/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5;/h8-11,16-17,19,28H,7,12-15H2,1-6H3;1H
• InChIKey: OEAFTRIDBHSJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pentanenitrile hydrochloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pentanenitrile hydrochloride
• Synonyms: α-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-benzeneacetonitrile-d6; Nor Verapamil-d6 Hydrochloride

Database IDs

• PubChem SID: 164231645
• PubChem CID: 71751260

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4302044
• LogD (pH = 7.4): 1.9285427
• Log P: 4.6601377
• Molar Refractivity: 127.3532 cm^3
• Polarizability: 49.698353 Å^3
• Polar Surface Area: 72.74 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Beige Solid
• Melting Point: 58-60°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N877502

A deuterated metabolite of Verapamil.

REFERENCES

• Mutlib, A.E., et al.: The Journal of Pharm. & Exp. Therapeutics, 252, 2, 593 (1989)