4-chloro-3-(4-methylpiperazine-1-carbonyl)aniline

• ChemBase ID: 123530
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(C(=O)N2CCN(CC2)C)c(ccc(c1)N)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C12H16ClN3O/c1-15-4-6-16(7-5-15)12(17)10-8-9(14)2-3-11(10)13/h2-3,8H,4-7,14H2,1H3
• InChIKey: RUQJKKUXZHUUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(4-methylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 4-chloro-3-(4-methylpiperazine-1-carbonyl)aniline
• Synonyms: (5-amino-2-chlorophenyl)(4-methylpiperazin-1-yl)methanone

Database IDs

• PubChem SID: 162217883
• PubChem CID: 16771669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44689953
• LogD (pH = 7.4): 0.7915652
• Log P: 0.89347655
• Molar Refractivity: 70.4851 cm^3
• Polarizability: 26.194206 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true