tert-butyl 4-[3-(benzylamino)-2-cyanophenyl]piperazine-1-carboxylate

• ChemBase ID: 51863
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(N2CCN(C(=O)OC(C)(C)C)CC2)cccc1NCc1ccccc1)C#N
• Canonical SMILES: N#Cc1c(NCc2ccccc2)cccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H28N4O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)21-11-7-10-20(19(21)16-24)25-17-18-8-5-4-6-9-18/h4-11,25H,12-15,17H2,1-3H3
• InChIKey: KDVRDLGJYQOKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(benzylamino)-2-cyanophenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(benzylamino)-2-cyanophenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[3-(benzylamino)-2-cyanophenyl]piperazine-1-carboxylate; tert-Butyl 4-[3-(benzylamino)-2-cyanophenyl]piperazine-1-carboxylate; 4-[3-(Benzylamino)-2-cyanophenyl]piperazine, N1-BOC protected 95+%; tert-Butyl 4-[3-(benzylamino)-2-cyanophenyl]-piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD16710298
• PubChem SID: 162056626
• PubChem CID: 49757547

CALCULATED PROPERTIES

• Acid pKa: 17.481337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8815444
• LogD (pH = 7.4): 3.8818972
• Log P: 3.8819017
• Molar Refractivity: 116.7651 cm^3
• Polarizability: 43.619064 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%