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

C27H27ClN6O — CID 44567814

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)N(C)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C27H27ClN6O/c1-20-8-6-7-11-24(20)31-26(30-19-29)33-16-17-34(25(18-33)21-9-4-3-5-10-21)27(35)32(2)23-14-12-22(28)13-15-23/h3-15,25H,16-18H2,1-2H3,(H,30,31)
InChIKeyZANVIIPRISIRTL-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.32
Rot. Bonds3

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

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide (PubChem CID 44567814) 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)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide
PubChem CID44567814
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)N(C)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C27H27ClN6O/c1-20-8-6-7-11-24(20)31-26(30-19-29)33-16-17-34(25(18-33)21-9-4-3-5-10-21)27(35)32(2)23-14-12-22(28)13-15-23/h3-15,25H,16-18H2,1-2H3,(H,30,31)
InChIKeyZANVIIPRISIRTL-UHFFFAOYSA-N
XLogP5.32
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
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)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide (CID 44567814) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)N(C)c2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide?
The InChIKey is ZANVIIPRISIRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-20-8-6-7-11-24(20)31-26(30-19-29)33-16-17-34(25(18-33)21-9-4-3-5-10-21)27(35)32(2)23-14-12-22(28)13-15-23/h3-15,25H,16-18H2,1-2H3,(H,30,31).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 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)carbamimidoyl]-N-methyl-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 44567814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).