N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

C25H22BrClN4O4 — CID 126177218

About N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 126177218) has the molecular formula C25H22BrClN4O4 and a molecular weight of 557.83 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• PubChem CID: 126177218
• Molecular Formula: C25H22BrClN4O4
• Molecular Weight: 557.83 g/mol
• Exact Mass: 556.05
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• SMILES: Cc1ccc(CNC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C25H22BrClN4O4/c1-16-6-8-17(9-7-16)13-28-24(33)25(34)31-29-14-18-12-19(26)10-11-22(18)35-15-23(32)30-21-5-3-2-4-20(21)27/h2-12,14H,13,15H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-
• InChIKey: XHKMFJXLOPTMCY-NUJZUDFISA-N
• XLogP: 4.19
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.83
LogP ≤ 5	4.19
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)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (CID 126177218) is N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2ccccc2Cl)cc1.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The InChIKey is XHKMFJXLOPTMCY-NUJZUDFISA-N. The full InChI is InChI=1S/C25H22BrClN4O4/c1-16-6-8-17(9-7-16)13-28-24(33)25(34)31-29-14-18-12-19(26)10-11-22(18)35-15-23(32)30-21-5-3-2-4-20(21)27/h2-12,14H,13,15H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 557.83 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 126177218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).