N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C30H33BrN4O6 — CID 126157547

About N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 126157547) has the molecular formula C30H33BrN4O6 and a molecular weight of 625.52 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• PubChem CID: 126157547
• Molecular Formula: C30H33BrN4O6
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.16
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc1OC
• InChI: InChI=1S/C30H33BrN4O6/c1-18-12-19(2)28(20(3)13-18)34-27(36)17-41-24-9-7-23(31)15-22(24)16-33-35-30(38)29(37)32-11-10-21-6-8-25(39-4)26(14-21)40-5/h6-9,12-16H,10-11,17H2,1-5H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-
• InChIKey: ABGGFFWIMZFDFT-BJUCDSOZSA-N
• XLogP: 4.22
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.52
LogP ≤ 5	4.22
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)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 126157547) is N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc1OC.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The InChIKey is ABGGFFWIMZFDFT-BJUCDSOZSA-N. The full InChI is InChI=1S/C30H33BrN4O6/c1-18-12-19(2)28(20(3)13-18)34-27(36)17-41-24-9-7-23(31)15-22(24)16-33-35-30(38)29(37)32-11-10-21-6-8-25(39-4)26(14-21)40-5/h6-9,12-16H,10-11,17H2,1-5H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 625.52 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 126157547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).