2-(3,4-dimethoxyphenyl)-N-[4-(2,4-dimethoxyphenyl)butan-2-yl]acetamide

• ChemBase ID: 181221
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: C(=O)(NC(CCc1c(cc(cc1)OC)OC)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CCC(NC(=O)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H29NO5/c1-15(6-8-17-9-10-18(25-2)14-20(17)27-4)23-22(24)13-16-7-11-19(26-3)21(12-16)28-5/h7,9-12,14-15H,6,8,13H2,1-5H3,(H,23,24)
• InChIKey: QNPHNBZPMNVQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-N-[4-(2,4-dimethoxyphenyl)butan-2-yl]acetamide
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-N-[4-(2,4-dimethoxyphenyl)butan-2-yl]acetamide

Database IDs

• PubChem SID: 164237131
• PubChem CID: 3839180

CALCULATED PROPERTIES

• Acid pKa: 15.211842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2713206
• LogD (pH = 7.4): 3.2713206
• Log P: 3.2713206
• Molar Refractivity: 108.3247 cm^3
• Polarizability: 42.25003 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds