N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide

C25H21BrCl2N4O4 — CID 126168770

About N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide (PubChem CID 126168770) has the molecular formula C25H21BrCl2N4O4 and a molecular weight of 592.28 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
• PubChem CID: 126168770
• Molecular Formula: C25H21BrCl2N4O4
• Molecular Weight: 592.28 g/mol
• Exact Mass: 590.01
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2Cl)c1C
• InChI: InChI=1S/C25H21BrCl2N4O4/c1-14-5-3-7-19(15(14)2)30-22(33)13-36-21-10-9-17(26)11-16(21)12-29-32-25(35)24(34)31-20-8-4-6-18(27)23(20)28/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-
• InChIKey: FLOFBLRSFBTXEC-ULPWCQAASA-N
• XLogP: 5.48
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.28
LogP ≤ 5	5.48
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-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide (CID 126168770) is N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2Cl)c1C.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide?

The InChIKey is FLOFBLRSFBTXEC-ULPWCQAASA-N. The full InChI is InChI=1S/C25H21BrCl2N4O4/c1-14-5-3-7-19(15(14)2)30-22(33)13-36-21-10-9-17(26)11-16(21)12-29-32-25(35)24(34)31-20-8-4-6-18(27)23(20)28/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide?

N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide has a molecular weight of 592.28 g/mol, XLogP of 5.48, 7 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-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide is sourced from PubChem (CID 126168770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).