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

• ChemBase ID: 189692
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: c1(c(ccc(c1)CCNC(=O)CC(Cc1ccc(cc1)OC)C)OC)OC
• Canonical SMILES: COc1ccc(cc1)CC(CC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H29NO4/c1-16(13-17-5-8-19(25-2)9-6-17)14-22(24)23-12-11-18-7-10-20(26-3)21(15-18)27-4/h5-10,15-16H,11-14H2,1-4H3,(H,23,24)
• InChIKey: SGVJIEYGXTVPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245602
• PubChem CID: 3694711

CALCULATED PROPERTIES

• Acid pKa: 15.450763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.744004
• LogD (pH = 7.4): 3.7440045
• Log P: 3.7440045
• Molar Refractivity: 106.5923 cm^3
• Polarizability: 41.57228 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds