N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

C26H24BrClN4O6 — CID 126177284

About N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126177284) has the molecular formula C26H24BrClN4O6 and a molecular weight of 603.86 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126177284
• Molecular Formula: C26H24BrClN4O6
• Molecular Weight: 603.86 g/mol
• Exact Mass: 602.06
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccccc3Cl)c(OC)c2)cc1
• InChI: InChI=1S/C26H24BrClN4O6/c1-36-18-9-7-16(8-10-18)13-29-25(34)26(35)32-30-14-17-11-19(27)24(22(12-17)37-2)38-15-23(33)31-21-6-4-3-5-20(21)28/h3-12,14H,13,15H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-
• InChIKey: YGSGXGMALCTZTO-CPDSRJINSA-N
• XLogP: 3.90
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.86
LogP ≤ 5	3.90
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'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126177284) is N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccccc3Cl)c(OC)c2)cc1.

What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The InChIKey is YGSGXGMALCTZTO-CPDSRJINSA-N. The full InChI is InChI=1S/C26H24BrClN4O6/c1-36-18-9-7-16(8-10-18)13-29-25(34)26(35)32-30-14-17-11-19(27)24(22(12-17)37-2)38-15-23(33)31-21-6-4-3-5-20(21)28/h3-12,14H,13,15H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-.

What are the key properties of N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 603.86 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126177284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).