(Z)-2-(2-ethylpiperidin-1-yl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49140
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(c2c(/C(=N/O)/N)cccc2)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccccc1/C(=N/O)/N
• InChI: InChI=1S/C14H21N3O/c1-2-11-7-5-6-10-17(11)13-9-4-3-8-12(13)14(15)16-18/h3-4,8-9,11,18H,2,5-7,10H2,1H3,(H2,15,16)
• InChIKey: NMDTZLJMJZWHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(2-ethylpiperidin-1-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-(2-ethylpiperidin-1-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-(2-Ethyl-1-piperidinyl)-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD11527410
• PubChem SID: 162053903
• PubChem CID: 43266519

CALCULATED PROPERTIES

• Acid pKa: 10.421299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6179085
• LogD (pH = 7.4): 2.7848992
• Log P: 2.78804
• Molar Refractivity: 74.5936 cm^3
• Polarizability: 28.010561 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false