2-(3-methoxyphenyl)-2-(3-{[2-(3-methoxyphenyl)ethyl](methyl)amino}propyl)(2H25)tetradecanenitrile hydrochloride

• ChemBase ID: 160714
• Molecular Formular: C34H53ClN2O2
• Molecular Mass: 557.24982
• Monoisotopic Mass: 556.37955663
• SMILES: c1(cccc(c1)C(CCCN(CCc1cc(ccc1)OC)C)(CCCCCCCCCCCC)C#N)OC.Cl
• Canonical SMILES: CCCCCCCCCCCCC(c1cccc(c1)OC)(CCCN(CCc1cccc(c1)OC)C)C#N.Cl
• InChI: InChI=1S/C34H52N2O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3;/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3;1H
• InChIKey: SPIVBBPTKHDDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-(3-{[2-(3-methoxyphenyl)ethyl](methyl)amino}propyl)(^2H₂₅)tetradecanenitrile hydrochloride
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-(3-{[2-(3-methoxyphenyl)ethyl](methyl)amino}propyl)(^2H₂₅)tetradecanenitrile hydrochloride
• Synonyms: α-(Dodecyl-d25)-3-methoxy-α-[3-[[2-(3-methoxyphenyl)ethyl]methylamino]propyl]benzeneacetonitrile Hydrochloride; Anipamil-d25 Hydrochloride

Database IDs

• PubChem SID: 162254849
• PubChem CID: 71313442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.097084
• LogD (pH = 7.4): 7.252991
• Log P: 9.517196
• Molar Refractivity: 161.1829 cm^3
• Polarizability: 63.142994 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A672702

A labelled long-acting analog of Verapamil (V125000) with antiarrhythmic and antihypertensive activity.

REFERENCES

• Curties, M.J. et al.: Br. J. Pharmacol., 88, 355 (1986)
• Pauletto, P. et al.: Am. J. Hypertens., 9, 687 (1986)