3-(2-methoxy-5-methylphenyl)-3-phenyl-N-(propan-2-yl)propanamide

• ChemBase ID: 173021
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: c1cc(cc(c1OC)C(CC(=O)NC(C)C)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1C(c1ccccc1)CC(=O)NC(C)C)C
• InChI: InChI=1S/C20H25NO2/c1-14(2)21-20(22)13-17(16-8-6-5-7-9-16)18-12-15(3)10-11-19(18)23-4/h5-12,14,17H,13H2,1-4H3,(H,21,22)
• InChIKey: RVLZASYGBPIYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-methylphenyl)-3-phenyl-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
• Synonyms: 2-Methoxy-5-methyl-N-(1-methylethyl)-β-phenylbenzenepropanamide

Database IDs

• PubChem SID: 164228931
• PubChem CID: 71750103

CALCULATED PROPERTIES

• Acid pKa: 15.845439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.022252
• LogD (pH = 7.4): 4.0222526
• Log P: 4.0222526
• Molar Refractivity: 94.0009 cm^3
• Polarizability: 36.47769 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M264460

rac Desisopropyl Tolterodine (D290225) derivative.