N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

C34H36N6O4 — CID 5052859

About N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (PubChem CID 5052859) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
• PubChem CID: 5052859
• Molecular Formula: C34H36N6O4
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.28
• IUPAC Name: N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H36N6O4/c1-2-21-44-28-19-17-24(18-20-28)31-25(23-40(39-31)27-13-7-4-8-14-27)22-35-38-34(43)33(42)37-30-16-10-9-15-29(30)32(41)36-26-11-5-3-6-12-26/h4,7-10,13-20,22-23,26H,2-3,5-6,11-12,21H2,1H3,(H,36,41)(H,37,42)(H,38,43)
• InChIKey: CHQCRILYLXDBGS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 126.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?

The IUPAC name of N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (CID 5052859) is N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

What is the SMILES notation for N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?

The canonical SMILES for N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?

The InChIKey is CHQCRILYLXDBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-2-21-44-28-19-17-24(18-20-28)31-25(23-40(39-31)27-13-7-4-8-14-27)22-35-38-34(43)33(42)37-30-16-10-9-15-29(30)32(41)36-26-11-5-3-6-12-26/h4,7-10,13-20,22-23,26H,2-3,5-6,11-12,21H2,1H3,(H,36,41)(H,37,42)(H,38,43).

What are the key properties of N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?

N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 592.70 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 5052859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).