2-acetamido-N-(pyridin-3-ylmethyl)benzamide hydrochloride

• ChemBase ID: 122742
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c1(C(=O)NCc2cnccc2)c(NC(=O)C)cccc1.Cl
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)NCc1cccnc1.Cl
• InChI: InChI=1S/C15H15N3O2.ClH/c1-11(19)18-14-7-3-2-6-13(14)15(20)17-10-12-5-4-8-16-9-12;/h2-9H,10H2,1H3,(H,17,20)(H,18,19);1H
• InChIKey: XREWQNPGIRLOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-(pyridin-3-ylmethyl)benzamide hydrochloride
• IUPAC Traditional name: 2-acetamido-N-(pyridin-3-ylmethyl)benzamide hydrochloride
• Synonyms: 2-acetamido-N-(pyridin-3-ylmethyl)benzamide hydrochloride

Database IDs

• PubChem SID: 162217095
• PubChem CID: 45370835

CALCULATED PROPERTIES

• Acid pKa: 12.767009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3695449
• LogD (pH = 7.4): 1.4410579
• Log P: 1.4420732
• Molar Refractivity: 77.3518 cm^3
• Polarizability: 28.576992 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl