4-methoxy-N-[3-(4-methoxyphenyl)-4-methylpentyl]benzamide

• ChemBase ID: 198365
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: C(=O)(c1ccc(cc1)OC)NCCC(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCC(c1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C21H27NO3/c1-15(2)20(16-5-9-18(24-3)10-6-16)13-14-22-21(23)17-7-11-19(25-4)12-8-17/h5-12,15,20H,13-14H2,1-4H3,(H,22,23)
• InChIKey: AAYRVMMRAOCUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[3-(4-methoxyphenyl)-4-methylpentyl]benzamide
• IUPAC Traditional name: 4-methoxy-N-[3-(4-methoxyphenyl)-4-methylpentyl]benzamide

Database IDs

• PubChem SID: 164254275
• PubChem CID: 3721028

CALCULATED PROPERTIES

• Acid pKa: 15.07783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.208529
• LogD (pH = 7.4): 4.2085295
• Log P: 4.2085295
• Molar Refractivity: 100.6263 cm^3
• Polarizability: 38.838966 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds