N-(3-aminophenyl)-2-(4-methylpiperazin-1-yl)acetamide

• ChemBase ID: 121249
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: C(=O)(Nc1cc(N)ccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C13H20N4O/c1-16-5-7-17(8-6-16)10-13(18)15-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3,(H,15,18)
• InChIKey: ZOMZBQJQEOXWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(4-methylpiperazin-1-yl)acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(4-methylpiperazin-1-yl)acetamide
• Synonyms: N-(3-aminophenyl)-2-(4-methylpiperazin-1-yl)acetamide

Database IDs

• PubChem SID: 162215602
• PubChem CID: 16779323

CALCULATED PROPERTIES

• Acid pKa: 13.437044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9952738
• LogD (pH = 7.4): -0.3024031
• Log P: 0.120648295
• Molar Refractivity: 75.1005 cm^3
• Polarizability: 27.879686 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true