(Z)-N'-hydroxy-2-[methyl(oxan-4-ylmethyl)amino]benzene-1-carboximidamide

• ChemBase ID: 49148
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(c(N(CC2CCOCC2)C)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N(CC1CCOCC1)C)\N
• InChI: InChI=1S/C14H21N3O2/c1-17(10-11-6-8-19-9-7-11)13-5-3-2-4-12(13)14(15)16-18/h2-5,11,18H,6-10H2,1H3,(H2,15,16)
• InChIKey: SXCWRDPCYNRPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[methyl(oxan-4-ylmethyl)amino]benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[methyl(oxan-4-ylmethyl)amino]benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-2-[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]benzenecarboximidamide

Database IDs

• MDL Number: MFCD13562328
• PubChem SID: 162053911
• PubChem CID: 56832017

CALCULATED PROPERTIES

• Acid pKa: 10.307625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2433197
• LogD (pH = 7.4): 1.4169291
• Log P: 1.4203633
• Molar Refractivity: 76.8023 cm^3
• Polarizability: 28.70591 Å^3
• Polar Surface Area: 71.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false