N-(2-{2-[(2E)-3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl}ethyl)acetamide

• ChemBase ID: 194632
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: c1(cc(c(cc1CCNC(=O)C)OC)OC)C(=O)/C=C/c1cc(N(C)C)ccc1
• Canonical SMILES: COc1cc(C(=O)/C=C/c2cccc(c2)N(C)C)c(cc1OC)CCNC(=O)C
• InChI: InChI=1S/C23H28N2O4/c1-16(26)24-12-11-18-14-22(28-4)23(29-5)15-20(18)21(27)10-9-17-7-6-8-19(13-17)25(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,24,26)/b10-9+
• InChIKey: GHAHDFYDKNMKHD-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(2E)-3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{2-[(2E)-3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl}ethyl)acetamide

Database IDs

• PubChem SID: 164250542
• PubChem CID: 5904738

CALCULATED PROPERTIES

• Acid pKa: 15.295996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8454602
• LogD (pH = 7.4): 2.9153352
• Log P: 2.916303
• Molar Refractivity: 116.9042 cm^3
• Polarizability: 43.759655 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds