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

• ChemBase ID: 49132
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(c(N2CCC(CC2)C)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCC(CC1)C)\N
• InChI: InChI=1S/C13H19N3O/c1-10-6-8-16(9-7-10)12-5-3-2-4-11(12)13(14)15-17/h2-5,10,17H,6-9H2,1H3,(H2,14,15)
• InChIKey: MQIGSLOLHRSBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155623
• PubChem SID: 162053895
• PubChem CID: 43199918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9639568
• LogD (pH = 7.4): 2.1327503
• Log P: 2.1359615
• Molar Refractivity: 70.1994 cm^3
• Polarizability: 26.168283 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.392277

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false