(Z)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide

• ChemBase ID: 117704
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(c2c(OC)cccc2)CCN(C/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ccccc1OC)\N
• InChI: InChI=1S/C13H20N4O2/c1-19-12-5-3-2-4-11(12)17-8-6-16(7-9-17)10-13(14)15-18/h2-5,18H,6-10H2,1H3,(H2,14,15)
• InChIKey: FQCMHGPDEIGAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide
• Synonyms: (1Z)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimidamide

Database IDs

• MDL Number: MFCD01934664
• PubChem SID: 162102556
• PubChem CID: 9580712

CALCULATED PROPERTIES

• Acid pKa: 10.5897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2695736
• LogD (pH = 7.4): 0.26405326
• Log P: 0.5084251
• Molar Refractivity: 74.8505 cm^3
• Polarizability: 28.39563 Å^3
• Polar Surface Area: 74.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.687

Product Information

• Purity: 95+%