N-benzyl-4-(benzylamino)pyridine-2-carboxamide

• ChemBase ID: 87944
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1c(cc(cc1)NCc1ccccc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nccc(c1)NCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C20H19N3O/c24-20(23-15-17-9-5-2-6-10-17)19-13-18(11-12-21-19)22-14-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,21,22)(H,23,24)
• InChIKey: FUROWHQALJOYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(benzylamino)pyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-4-(benzylamino)pyridine-2-carboxamide
• Synonyms: N-Benzyl-4-(benzylamino)picolinamide; N-Benzyl-4-(benzylamino)picolinamide; 4-(Benzylamino)-N-benzylpyridine-2-carboxamide 98%

Database IDs

• CAS Number: 913836-29-0
• MDL Number: MFCD09027296
• PubChem SID: 162074984
• PubChem CID: 25307243

CALCULATED PROPERTIES

• Acid pKa: 14.571853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0625515
• LogD (pH = 7.4): 3.1364276
• Log P: 3.1374645
• Molar Refractivity: 96.9232 cm^3
• Polarizability: 36.28606 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%