N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 221335
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(c1cnccc1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cccnc2)ccc1OC
• InChI: InChI=1S/C16H18N2O3/c1-20-14-6-5-12(10-15(14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19)
• InChIKey: GCEWZHZOKCEERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164277245
• PubChem CID: 2168362

CALCULATED PROPERTIES

• Acid pKa: 13.843055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5225761
• LogD (pH = 7.4): 1.5276166
• Log P: 1.5276816
• Molar Refractivity: 80.1702 cm^3
• Polarizability: 30.57939 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds