4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide

• ChemBase ID: 4539
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N(Cc1ccc(cc1)C(C)C)NC(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)NNCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
• InChIKey: MFDXHRPPSJRQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide
• IUPAC Traditional name: 4-hydroxy-N'-[(4-isopropylphenyl)methyl]benzohydrazide
• Synonyms: 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE

Database IDs

• PubChem SID: 160967971; 99443355
• PubChem CID: 9549223

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.402885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.412002
• LogD (pH = 7.4): 3.3760946
• Log P: 3.4170034
• Molar Refractivity: 94.7323 cm^3
• Polarizability: 32.069103 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -4.23
• Solubility (Water): 1.69e-02 g/l

DETAILS

DrugBank - DB06884

Drug information: experimental