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

• ChemBase ID: 120583
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C18H21N3O/c1-14-2-4-15(5-3-14)18(22)21-12-10-20(11-13-21)17-8-6-16(19)7-9-17/h2-9H,10-13,19H2,1H3
• InChIKey: ZYMGFBUOTQVAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214936
• PubChem CID: 933206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.184862
• LogD (pH = 7.4): 2.6818397
• Log P: 2.6939735
• Molar Refractivity: 91.22 cm^3
• Polarizability: 33.438534 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true