N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]-3,4-diethoxybenzamide

• ChemBase ID: 211742
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(cc(c(cc1CCNC(=O)c1cc(c(cc1)OCC)OCC)OC)OC)C(=O)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)NCCc1cc(OC)c(cc1C(=O)C)OC
• InChI: InChI=1S/C23H29NO6/c1-6-29-19-9-8-17(13-22(19)30-7-2)23(26)24-11-10-16-12-20(27-4)21(28-5)14-18(16)15(3)25/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,24,26)
• InChIKey: RTZZUUULPYGOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267652
• PubChem CID: 4839019

CALCULATED PROPERTIES

• Acid pKa: 14.685625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7012746
• LogD (pH = 7.4): 2.7012749
• Log P: 2.7012749
• Molar Refractivity: 115.1535 cm^3
• Polarizability: 43.94496 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds