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

• ChemBase ID: 116895
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N(C(C(=O)NC)c1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CNC(=O)C(c1ccccc1)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O3/c1-19-18(21)17(14-7-5-4-6-8-14)20-12-13-9-10-15(22-2)16(11-13)23-3/h4-11,17,20H,12H2,1-3H3,(H,19,21)
• InChIKey: ZXGJPBSNYMIPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631779
• PubChem SID: 162101820
• PubChem CID: 49657885

CALCULATED PROPERTIES

• Acid pKa: 15.167072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.075301334
• LogD (pH = 7.4): 1.6985652
• Log P: 2.0473983
• Molar Refractivity: 89.3938 cm^3
• Polarizability: 35.05188 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.42174

Product Information

• Purity: 95+%