2-(4-phenylpiperazine-1-carbonyl)aniline

• ChemBase ID: 57941
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Nc1ccccc1C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O/c18-16-9-5-4-8-15(16)17(21)20-12-10-19(11-13-20)14-6-2-1-3-7-14/h1-9H,10-13,18H2
• InChIKey: CJBOURQJSLLWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(4-phenylpiperazine-1-carbonyl)aniline
• Synonyms: {2-[(4-Phenylpiperazin-1-yl)carbonyl]phenyl}amine

Database IDs

• MDL Number: MFCD03015415
• PubChem SID: 162062704
• PubChem CID: 4670650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8260539
• LogD (pH = 7.4): 2.8304954
• Log P: 2.830552
• Molar Refractivity: 86.1788 cm^3
• Polarizability: 31.675823 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false