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

• ChemBase ID: 125867
• Molecular Formular: C34H52N2O2
• Molecular Mass: 520.78888
• Monoisotopic Mass: 520.40287891
• SMILES: CCCCCCCCCCCCC(CCCN(C)CCc1cc(OC)ccc1)(C#N)c1cc(OC)ccc1
• Canonical SMILES: CCCCCCCCCCCCC(c1cccc(c1)OC)(CCCN(CCc1cccc(c1)OC)C)C#N
• InChI: InChI=1S/C34H52N2O2/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
• InChIKey: PHFDAOXXIZOUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-(3-{[2-(3-methoxyphenyl)ethyl](methyl)amino}propyl)tetradecanenitrile
• IUPAC Traditional name: anipamil
• Synonyms: Anipamil

Database IDs

• CAS Number: 83200-10-6
• EC Number: 280-213-5
• PubChem SID: 162220212
• PubChem CID: 54966
• Chemspider ID: 49636
• MeSH Name: Anipamil
• Wikipedia Title: Anipamil

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: 63.142845 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false