N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C27H27ClN4O6 — CID 126174886

About N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126174886) has the molecular formula C27H27ClN4O6 and a molecular weight of 538.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126174886
• Molecular Formula: C27H27ClN4O6
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)Nc3cccc(Cl)c3)cc2OCC)cc1
• InChI: InChI=1S/C27H27ClN4O6/c1-3-36-22-11-9-20(10-12-22)30-25(33)17-38-23-13-8-18(14-24(23)37-4-2)16-29-32-27(35)26(34)31-21-7-5-6-19(28)15-21/h5-16H,3-4,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-
• InChIKey: MUNSPMJVOFUESU-MWLSYYOVSA-N
• XLogP: 4.24
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	4.24
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-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126174886) is N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)Nc3cccc(Cl)c3)cc2OCC)cc1.

What is the InChIKey of N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is MUNSPMJVOFUESU-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H27ClN4O6/c1-3-36-22-11-9-20(10-12-22)30-25(33)17-38-23-13-8-18(14-24(23)37-4-2)16-29-32-27(35)26(34)31-21-7-5-6-19(28)15-21/h5-16H,3-4,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-.

What are the key properties of N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 538.99 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126174886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).