N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C25H22BrFN4O4 — CID 126171649

About N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126171649) has the molecular formula C25H22BrFN4O4 and a molecular weight of 541.38 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• PubChem CID: 126171649
• Molecular Formula: C25H22BrFN4O4
• Molecular Weight: 541.38 g/mol
• Exact Mass: 540.08
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)c1C
• InChI: InChI=1S/C25H22BrFN4O4/c1-15-4-3-5-21(16(15)2)30-23(32)14-35-22-11-6-18(26)12-17(22)13-28-31-25(34)24(33)29-20-9-7-19(27)8-10-20/h3-13H,14H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)/b28-13-
• InChIKey: XGJLZVTXIZMQBS-QDTIIGTASA-N
• XLogP: 4.31
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.38
LogP ≤ 5	4.31
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-(4-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126171649) is N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)c1C.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The InChIKey is XGJLZVTXIZMQBS-QDTIIGTASA-N. The full InChI is InChI=1S/C25H22BrFN4O4/c1-15-4-3-5-21(16(15)2)30-23(32)14-35-22-11-6-18(26)12-17(22)13-28-31-25(34)24(33)29-20-9-7-19(27)8-10-20/h3-13H,14H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)/b28-13-.

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

N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 541.38 g/mol, XLogP of 4.31, 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-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126171649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).