2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

• ChemBase ID: 235441
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: C\1(=C(/C(=O)N2CCN(CC2)CC)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: CCN1CCN(CC1)C(=O)/C(=C/1\N=C(c2c1cccc2)N)/C#N
• InChI: InChI=1S/C17H19N5O/c1-2-21-7-9-22(10-8-21)17(23)14(11-18)15-12-5-3-4-6-13(12)16(19)20-15/h3-6H,2,7-10H2,1H3,(H2,19,20)/b15-14-
• InChIKey: XTRCQUADBZJCAS-PFONDFGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-[(1Z)-3-aminoisoindol-1-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
• Synonyms: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD06358008
• PubChem SID: 164291351
• PubChem CID: 2513266

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9564455
• LogD (pH = 7.4): -0.17619906
• Log P: 0.17115752
• Molar Refractivity: 90.3131 cm^3
• Polarizability: 33.376644 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.274

Product Information

• Purity: 95%