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

C28H30N6O3 — CID 44567813

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1OC
InChIInChI=1S/C28H30N6O3/c1-20-9-7-8-12-23(20)32-27(30-19-29)33-15-16-34(24(18-33)21-10-5-4-6-11-21)28(35)31-22-13-14-25(36-2)26(17-22)37-3/h4-14,17,24H,15-16,18H2,1-3H3,(H,30,32)(H,31,35)
InChIKeyGOISQWDXGVUEHP-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.66
Rot. Bonds5

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

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 44567813) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID44567813
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1OC
InChIInChI=1S/C28H30N6O3/c1-20-9-7-8-12-23(20)32-27(30-19-29)33-15-16-34(24(18-33)21-10-5-4-6-11-21)28(35)31-22-13-14-25(36-2)26(17-22)37-3/h4-14,17,24H,15-16,18H2,1-3H3,(H,30,32)(H,31,35)
InChIKeyGOISQWDXGVUEHP-UHFFFAOYSA-N
XLogP4.66
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide (CID 44567813) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1OC.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is GOISQWDXGVUEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-20-9-7-8-12-23(20)32-27(30-19-29)33-15-16-34(24(18-33)21-10-5-4-6-11-21)28(35)31-22-13-14-25(36-2)26(17-22)37-3/h4-14,17,24H,15-16,18H2,1-3H3,(H,30,32)(H,31,35).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-dimethoxyphenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 44567813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).