3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[4-(4-{[(2-phenylethyl)amino]methyl}phenyl)phenyl]methyl}propanamide

• ChemBase ID: 129403
• Molecular Formular: C34H45N3O
• Molecular Mass: 511.7406
• Monoisotopic Mass: 511.35626308
• SMILES: C1CCCC1CCC(=O)N(CCN(C)C)Cc1ccc(cc1)c1ccc(cc1)CNCCc1ccccc1
• Canonical SMILES: CN(CCN(C(=O)CCC1CCCC1)Cc1ccc(cc1)c1ccc(cc1)CNCCc1ccccc1)C
• InChI: InChI=1S/C34H45N3O/c1-36(2)24-25-37(34(38)21-16-28-10-6-7-11-28)27-31-14-19-33(20-15-31)32-17-12-30(13-18-32)26-35-23-22-29-8-4-3-5-9-29/h3-5,8-9,12-15,17-20,28,35H,6-7,10-11,16,21-27H2,1-2H3
• InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[4-(4-{[(2-phenylethyl)amino]methyl}phenyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[4-(4-{[(2-phenylethyl)amino]methyl}phenyl)phenyl]methyl}propanamide
• Synonyms: SB-699,551

Database IDs

• CAS Number: 791789-61-2
• PubChem SID: 162223697
• PubChem CID: 11168182
• Wikipedia Title: SB-699,551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61952186
• LogD (pH = 7.4): 3.2211392
• Log P: 6.6809936
• Molar Refractivity: 160.4201 cm^3
• Polarizability: 63.950317 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false