N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide

C27H27ClN6O — CID 59690699

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1C/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C27H27ClN6O/c1-20-7-5-6-10-22(20)17-30-26(31-19-29)33-15-16-34(25(18-33)21-8-3-2-4-9-21)27(35)32-24-13-11-23(28)12-14-24/h2-14,25H,15-18H2,1H3,(H,30,31)(H,32,35)
InChIKeyZYJIKWDIARFUCN-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.17
Rot. Bonds4

About N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59690699) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID59690699
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1C/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C27H27ClN6O/c1-20-7-5-6-10-22(20)17-30-26(31-19-29)33-15-16-34(25(18-33)21-8-3-2-4-9-21)27(35)32-24-13-11-23(28)12-14-24/h2-14,25H,15-18H2,1H3,(H,30,31)(H,32,35)
InChIKeyZYJIKWDIARFUCN-UHFFFAOYSA-N
XLogP5.17
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 59690699) is N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide is Cc1ccccc1C/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is ZYJIKWDIARFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-20-7-5-6-10-22(20)17-30-26(31-19-29)33-15-16-34(25(18-33)21-8-3-2-4-9-21)27(35)32-24-13-11-23(28)12-14-24/h2-14,25H,15-18H2,1H3,(H,30,31)(H,32,35).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).