N-(2,4-dimethoxyphenyl)-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propanamide

• ChemBase ID: 191736
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: N(C(=O)CCN(CCc1cc(c(cc1)OC)OC)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCN(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H30N2O5/c1-24(12-10-16-6-9-19(27-3)21(14-16)29-5)13-11-22(25)23-18-8-7-17(26-2)15-20(18)28-4/h6-9,14-15H,10-13H2,1-5H3,(H,23,25)
• InChIKey: XLNAKXGHDFMIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propanamide

Database IDs

• PubChem SID: 164247646
• PubChem CID: 1529456

CALCULATED PROPERTIES

• Acid pKa: 12.765806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.53984356
• LogD (pH = 7.4): 0.98725325
• Log P: 2.7219167
• Molar Refractivity: 114.2698 cm^3
• Polarizability: 43.693752 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds