4-{[butyl(phenylcarbamoyl)amino]methyl}-N-hydroxybenzamide

• ChemBase ID: 313195
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1cccc(c1)NC(=O)N(Cc1ccc(cc1)C(=O)NO)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NO
• InChI: InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
• InChIKey: JZWXMCPARMXZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[butyl(phenylcarbamoyl)amino]methyl}-N-hydroxybenzamide
• IUPAC Traditional name: 4-{[butyl(phenylcarbamoyl)amino]methyl}-N-hydroxybenzamide
• Synonyms: Nexturastat A

Database IDs

• CAS Number: 1403783-31-2

CALCULATED PROPERTIES

• Acid pKa: 9.648046
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2205627
• LogD (pH = 7.4): 3.2181578
• Log P: 3.2205935
• Molar Refractivity: 98.7203 cm^3
• Polarizability: 36.75199 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Nexturastat A

Product Information

• Salt Data: Free Base