N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C26H24BrClN4O5 — CID 126182516

About N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 126182516) has the molecular formula C26H24BrClN4O5 and a molecular weight of 587.86 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• PubChem CID: 126182516
• Molecular Formula: C26H24BrClN4O5
• Molecular Weight: 587.86 g/mol
• Exact Mass: 586.06
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• SMILES: CCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C26H24BrClN4O5/c1-3-36-23-7-5-4-6-21(23)31-25(34)26(35)32-29-14-17-12-18(27)9-11-22(17)37-15-24(33)30-19-10-8-16(2)20(28)13-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-
• InChIKey: ZDNNZHATGJZAFL-NUJZUDFISA-N
• XLogP: 4.92
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.86
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 126182516) is N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The InChIKey is ZDNNZHATGJZAFL-NUJZUDFISA-N. The full InChI is InChI=1S/C26H24BrClN4O5/c1-3-36-23-7-5-4-6-21(23)31-25(34)26(35)32-29-14-17-12-18(27)9-11-22(17)37-15-24(33)30-19-10-8-16(2)20(28)13-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 587.86 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 126182516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).