4-tert-butyl-N-[4-(hydrazinecarbonyl)phenyl]benzamide

• ChemBase ID: 21651
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(Nc1ccc(C(=O)NN)cc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H21N3O2/c1-18(2,3)14-8-4-12(5-9-14)16(22)20-15-10-6-13(7-11-15)17(23)21-19/h4-11H,19H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: MCXFZWBARWOLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-[4-(hydrazinecarbonyl)phenyl]benzamide
• IUPAC Traditional name: 4-tert-butyl-N-[4-(hydrazinecarbonyl)phenyl]benzamide
• Synonyms: 4-(tert-Butyl)-N-[4-(hydrazinocarbonyl)phenyl]-benzamide

Database IDs

• MDL Number: MFCD03129305
• PubChem SID: 160984958
• PubChem CID: 969376

CALCULATED PROPERTIES

• Acid pKa: 11.486953
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1634552
• LogD (pH = 7.4): 3.1643064
• Log P: 3.1643515
• Molar Refractivity: 93.8199 cm^3
• Polarizability: 34.47715 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false