2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyano-N-cyclohexylacetamide

• ChemBase ID: 235435
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: C\1(=C(/C(=O)NC2CCCCC2)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: N#C/C(=C\1/N=C(c2c1cccc2)N)/C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H18N4O/c18-10-14(17(22)20-11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)16(19)21-15/h4-5,8-9,11H,1-3,6-7H2,(H2,19,21)(H,20,22)/b15-14-
• InChIKey: AIFZQSIGSNYVRO-PFONDFGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyano-N-cyclohexylacetamide
• IUPAC Traditional name: 2-[(1Z)-3-aminoisoindol-1-ylidene]-2-cyano-N-cyclohexylacetamide
• Synonyms: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)-2-cyano-N-cyclohexylacetamide

Database IDs

• MDL Number: MFCD06358062
• PubChem SID: 164291345
• PubChem CID: 2513519

CALCULATED PROPERTIES

• Acid pKa: 9.323523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.026529578
• LogD (pH = 7.4): 1.3490607
• Log P: 1.5428245
• Molar Refractivity: 85.6319 cm^3
• Polarizability: 31.848768 Å^3
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%