2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}acetohydrazide

• ChemBase ID: 239840
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: C(=O)(CN1CCN(Cc2ccc(cc2)C)CC1)NN
• Canonical SMILES: NNC(=O)CN1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H22N4O/c1-12-2-4-13(5-3-12)10-17-6-8-18(9-7-17)11-14(19)16-15/h2-5H,6-11,15H2,1H3,(H,16,19)
• InChIKey: IVDVVPNMJAGYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}acetohydrazide
• IUPAC Traditional name: 2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}acetohydrazide
• Synonyms: 2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}acetohydrazide

Database IDs

• MDL Number: MFCD07364321
• PubChem SID: 164295750
• PubChem CID: 16637125

CALCULATED PROPERTIES

• Acid pKa: 12.818899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4687805
• LogD (pH = 7.4): 0.2181434
• Log P: 0.64974856
• Molar Refractivity: 78.0829 cm^3
• Polarizability: 29.941874 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%