4-[4-(2-methylbenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 120580
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C18H21N3O/c1-14-4-2-3-5-17(14)18(22)21-12-10-20(11-13-21)16-8-6-15(19)7-9-16/h2-9H,10-13,19H2,1H3
• InChIKey: JFJKNOYXQUSGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylbenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2-methylbenzoyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-aminophenyl)piperazin-1-yl)(o-tolyl)methanone

Database IDs

• PubChem SID: 162214933
• PubChem CID: 938431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1852963
• LogD (pH = 7.4): 2.681857
• Log P: 2.6939735
• Molar Refractivity: 91.22 cm^3
• Polarizability: 33.439503 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true