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

C30H33BrN4O6 — CID 126175727

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

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126175727) has the molecular formula C30H33BrN4O6 and a molecular weight of 625.52 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126175727
• Molecular Formula: C30H33BrN4O6
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.16
• IUPAC Name: N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C30H33BrN4O6/c1-6-40-25-14-22(16-33-35-30(38)29(37)32-15-21-7-9-23(39-5)10-8-21)13-24(31)28(25)41-17-26(36)34-27-19(3)11-18(2)12-20(27)4/h7-14,16H,6,15,17H2,1-5H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-
• InChIKey: PRBNJISPJSHYTN-BJUCDSOZSA-N
• XLogP: 4.57
• 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	4.57
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-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126175727) is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C.

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

The InChIKey is PRBNJISPJSHYTN-BJUCDSOZSA-N. The full InChI is InChI=1S/C30H33BrN4O6/c1-6-40-25-14-22(16-33-35-30(38)29(37)32-15-21-7-9-23(39-5)10-8-21)13-24(31)28(25)41-17-26(36)34-27-19(3)11-18(2)12-20(27)4/h7-14,16H,6,15,17H2,1-5H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-.

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

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 625.52 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126175727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).