(Z)-N'-hydroxy-2-(4-methylpiperazin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 49133
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(c(N2CCN(CC2)C)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCN(CC1)C)\N
• InChI: InChI=1S/C12H18N4O/c1-15-6-8-16(9-7-15)11-5-3-2-4-10(11)12(13)14-17/h2-5,17H,6-9H2,1H3,(H2,13,14)
• InChIKey: BJPPZWZJGDLCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(4-methylpiperazin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(4-methylpiperazin-1-yl)benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-2-(4-methyl-1-piperazinyl)-benzenecarboximidamide

Database IDs

• MDL Number: MFCD11155635
• PubChem SID: 162053896
• PubChem CID: 43199925

CALCULATED PROPERTIES

• Acid pKa: 10.337941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.481972
• LogD (pH = 7.4): 0.36398476
• Log P: 0.845696
• Molar Refractivity: 69.5589 cm^3
• Polarizability: 25.853765 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false