N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C27H26Cl2N4O4 — CID 126181713

About N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126181713) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126181713
• Molecular Formula: C27H26Cl2N4O4
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.13
• IUPAC Name: N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: CC(C)c1ccc(CNC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2cccc(Cl)c2Cl)cc1
• InChI: InChI=1S/C27H26Cl2N4O4/c1-17(2)19-12-10-18(11-13-19)14-30-26(35)27(36)33-31-15-20-6-3-4-9-23(20)37-16-24(34)32-22-8-5-7-21(28)25(22)29/h3-13,15,17H,14,16H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
• InChIKey: RKTJXPUECOUEMP-BVMLUPFRSA-N
• XLogP: 4.90
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126181713) is N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CC(C)c1ccc(CNC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2cccc(Cl)c2Cl)cc1.

What is the InChIKey of N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is RKTJXPUECOUEMP-BVMLUPFRSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-17(2)19-12-10-18(11-13-19)14-30-26(35)27(36)33-31-15-20-6-3-4-9-23(20)37-16-24(34)32-22-8-5-7-21(28)25(22)29/h3-13,15,17H,14,16H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-.

What are the key properties of N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 541.44 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126181713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).