4-(benzyloxy)-N-{[1-(dimethylamino)cyclopentyl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 246459
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(c(cc(C(=O)NCC2(N(C)C)CCCC2)cc1OC)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)OC)C(=O)NCC1(CCCC1)N(C)C
• InChI: InChI=1S/C24H32N2O4/c1-26(2)24(12-8-9-13-24)17-25-23(27)19-14-20(28-3)22(21(15-19)29-4)30-16-18-10-6-5-7-11-18/h5-7,10-11,14-15H,8-9,12-13,16-17H2,1-4H3,(H,25,27)
• InChIKey: ZCYOBMASPXQBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-N-{[1-(dimethylamino)cyclopentyl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: 4-(benzyloxy)-N-{[1-(dimethylamino)cyclopentyl]methyl}-3,5-dimethoxybenzamide
• Synonyms: 4-(benzyloxy)-N-{[1-(dimethylamino)cyclopentyl]methyl}-3,5-dimethoxybenzamide

Database IDs

• MDL Number: MFCD17166962
• PubChem SID: 164302369
• PubChem CID: 5311287

CALCULATED PROPERTIES

• Acid pKa: 14.32811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2386232
• LogD (pH = 7.4): 1.5985187
• Log P: 3.5961366
• Molar Refractivity: 118.3572 cm^3
• Polarizability: 45.83495 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.987

Product Information

• Purity: 95%