(2Z)-3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile

• ChemBase ID: 229892
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: C(=C(\N)/C)(\C(=O)CN1CCN(CC1)C)/C#N
• Canonical SMILES: N#C/C(=C(/N)\C)/C(=O)CN1CCN(CC1)C
• InChI: InChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h3-6,8,13H2,1-2H3/b10-9-
• InChIKey: QTNURVVBJWNPOY-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile
• Synonyms: 3-Amino-2-[2-(4-methyl-piperazin-1-yl)-acetyl]-but-2-enenitrile

Database IDs

• MDL Number: MFCD06660642
• PubChem SID: 164285802
• PubChem CID: 16226675

CALCULATED PROPERTIES

• Acid pKa: 17.375895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5156672
• LogD (pH = 7.4): -0.98478
• Log P: -0.7422045
• Molar Refractivity: 64.8295 cm^3
• Polarizability: 24.127506 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%