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

• ChemBase ID: 235447
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: C\1(=C(/C(=O)NCCCOC)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: COCCCNC(=O)/C(=C/1\N=C(c2c1cccc2)N)/C#N
• InChI: InChI=1S/C15H16N4O2/c1-21-8-4-7-18-15(20)12(9-16)13-10-5-2-3-6-11(10)14(17)19-13/h2-3,5-6H,4,7-8H2,1H3,(H2,17,19)(H,18,20)/b13-12-
• InChIKey: IUSSBMRDVCQHMR-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357838
• PubChem SID: 164291357
• PubChem CID: 2512492

CALCULATED PROPERTIES

• Acid pKa: 9.287028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8227415
• LogD (pH = 7.4): -0.4356835
• Log P: -0.24346185
• Molar Refractivity: 80.5266 cm^3
• Polarizability: 29.601429 Å^3
• Polar Surface Area: 100.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%