(E)-N'-hydroxy-2-(1-methylpiperidin-4-yl)ethenimidamide

• ChemBase ID: 71476
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: C1N(CCC(C1)C/C(=N\O)/N)C
• Canonical SMILES: O/N=C(\CC1CCN(CC1)C)/N
• InChI: InChI=1S/C8H17N3O/c1-11-4-2-7(3-5-11)6-8(9)10-12/h7,12H,2-6H2,1H3,(H2,9,10)
• InChIKey: OZOVEEGYIBBXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(1-methylpiperidin-4-yl)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(1-methylpiperidin-4-yl)ethenimidamide
• Synonyms: (1E)-N'-Hydroxy-2-(1-methylpiperidin-4-yl)ethanimidamide

Database IDs

• CAS Number: 1217885-76-1
• PubChem SID: 162037062
• PubChem CID: 46318391

CALCULATED PROPERTIES

• Acid pKa: 12.280591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1302257
• LogD (pH = 7.4): -2.0717118
• Log P: -0.28841457
• Molar Refractivity: 48.7111 cm^3
• Polarizability: 18.821404 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT