N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

• ChemBase ID: 4939
• Molecular Formular: C19H16ClN3O
• Molecular Mass: 337.80284
• Monoisotopic Mass: 337.09818983
• SMILES: Clc1ccc(cc1)NC(=O)c1c(cccc1)NCc1ccncc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccccc1NCc1ccncc1
• InChI: InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
• InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
• Synonyms: N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

Database IDs

• PubChem SID: 99443759; 160968371
• PubChem CID: 9797919

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.881595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1889763
• LogD (pH = 7.4): 4.297118
• Log P: 4.298754
• Molar Refractivity: 99.0458 cm^3
• Polarizability: 36.468033 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.84
• Solubility (Water): 4.91e-03 g/l

DETAILS

DrugBank - DB07288

Drug information: experimental