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

C23H27BrN4O4 — CID 126165008

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

N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (PubChem CID 126165008) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
• PubChem CID: 126165008
• Molecular Formula: C23H27BrN4O4
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.12
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C23H27BrN4O4/c1-14(2)11-25-22(30)23(31)28-26-12-17-10-18(24)7-8-20(17)32-13-21(29)27-19-9-15(3)5-6-16(19)4/h5-10,12,14H,11,13H2,1-4H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-
• InChIKey: YSJFPSNQDHYQEL-ZRGSRPPYSA-N
• XLogP: 3.31
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	3.31
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-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (CID 126165008) is N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is Cc1ccc(C)c(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)NCC(C)C)c1.

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

The InChIKey is YSJFPSNQDHYQEL-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-14(2)11-25-22(30)23(31)28-26-12-17-10-18(24)7-8-20(17)32-13-21(29)27-19-9-15(3)5-6-16(19)4/h5-10,12,14H,11,13H2,1-4H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-.

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

N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide has a molecular weight of 503.40 g/mol, XLogP of 3.31, 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-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 126165008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).