4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide

C28H30N6O — CID 59689990

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c1
InChIInChI=1S/C28H30N6O/c1-20-15-21(2)17-24(16-20)31-28(35)34-14-13-33(18-26(34)23-10-5-4-6-11-23)27(30-19-29)32-25-12-8-7-9-22(25)3/h4-12,15-17,26H,13-14,18H2,1-3H3,(H,30,32)(H,31,35)
InChIKeyCIGNDDJFKVRYTD-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.26
Rot. Bonds3

About 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 59689990) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID59689990
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c1
InChIInChI=1S/C28H30N6O/c1-20-15-21(2)17-24(16-20)31-28(35)34-14-13-33(18-26(34)23-10-5-4-6-11-23)27(30-19-29)32-25-12-8-7-9-22(25)3/h4-12,15-17,26H,13-14,18H2,1-3H3,(H,30,32)(H,31,35)
InChIKeyCIGNDDJFKVRYTD-UHFFFAOYSA-N
XLogP5.26
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.26
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 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide (CID 59689990) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is CIGNDDJFKVRYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-20-15-21(2)17-24(16-20)31-28(35)34-14-13-33(18-26(34)23-10-5-4-6-11-23)27(30-19-29)32-25-12-8-7-9-22(25)3/h4-12,15-17,26H,13-14,18H2,1-3H3,(H,30,32)(H,31,35).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59689990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).