tert-butyl 4-(4-carbamimidoylphenyl)piperazine-1-carboxylate

• ChemBase ID: 812910
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(=N)N
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=N)N)OC(C)(C)C
• InChI: InChI=1S/C16H24N4O2/c1-16(2,3)22-15(21)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(17)18/h4-7H,8-11H2,1-3H3,(H3,17,18)
• InChIKey: CHEGVGMHYBAEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-carbamimidoylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-carbamimidoylphenyl)piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(4-CARBAMIMIDOYL-PHENYL)-PIPERAZINE

Database IDs

• CAS Number: 885270-17-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66645265
• LogD (pH = 7.4): -0.6655416
• Log P: 1.7490228
• Molar Refractivity: 97.9096 cm^3
• Polarizability: 32.910397 Å^3
• Polar Surface Area: 82.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%