N-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide

• ChemBase ID: 222160
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C24H21N3O2/c1-29-18-11-9-17(10-12-18)13-15-26-24(28)20-16-23(22-8-4-5-14-25-22)27-21-7-3-2-6-19(20)21/h2-12,14,16H,13,15H2,1H3,(H,26,28)
• InChIKey: RNWCUHVZNBCTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164278070
• PubChem CID: 2330426

CALCULATED PROPERTIES

• Acid pKa: 15.156221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2607255
• LogD (pH = 7.4): 4.261918
• Log P: 4.2619333
• Molar Refractivity: 112.0205 cm^3
• Polarizability: 45.71869 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds