N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide

C23H22Cl2N4O2 — CID 94836817

About N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide

N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (PubChem CID 94836817) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
• PubChem CID: 94836817
• Molecular Formula: C23H22Cl2N4O2
• Molecular Weight: 457.36 g/mol
• Exact Mass: 456.11
• IUPAC Name: N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
• SMILES: Cc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1C
• InChI: InChI=1S/C23H22Cl2N4O2/c1-13-5-6-18(9-14(13)2)27-22(30)23(31)28-26-12-17-10-15(3)29(16(17)4)19-7-8-20(24)21(25)11-19/h5-12H,1-4H3,(H,27,30)(H,28,31)/b26-12-
• InChIKey: MIKQBGGOPXERPN-ZRGSRPPYSA-N
• XLogP: 5.11
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?

The IUPAC name of N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (CID 94836817) is N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1C.

What is the InChIKey of N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?

The InChIKey is MIKQBGGOPXERPN-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-13-5-6-18(9-14(13)2)27-22(30)23(31)28-26-12-17-10-15(3)29(16(17)4)19-7-8-20(24)21(25)11-19/h5-12H,1-4H3,(H,27,30)(H,28,31)/b26-12-.

What are the key properties of N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?

N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide has a molecular weight of 457.36 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 94836817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).