N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-3-methylbutanamide

• ChemBase ID: 183399
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c1(c(ccc(c1)CCNC(=O)CC(Cc1cc(cc(c1)C)C)C)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC(Cc2cc(C)cc(c2)C)C)ccc1OC
• InChI: InChI=1S/C23H31NO3/c1-16-10-17(2)12-20(11-16)13-18(3)14-23(25)24-9-8-19-6-7-21(26-4)22(15-19)27-5/h6-7,10-12,15,18H,8-9,13-14H2,1-5H3,(H,24,25)
• InChIKey: LRBAQNBZJDKANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-3-methylbutanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164239309
• PubChem CID: 3568520

CALCULATED PROPERTIES

• Acid pKa: 15.86588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.928518
• LogD (pH = 7.4): 4.928519
• Log P: 4.928519
• Molar Refractivity: 110.2115 cm^3
• Polarizability: 42.592854 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds