N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C28H29BrN4O6 — CID 126158795

About N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 126158795) has the molecular formula C28H29BrN4O6 and a molecular weight of 597.47 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• PubChem CID: 126158795
• Molecular Formula: C28H29BrN4O6
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.13
• IUPAC Name: N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)c(C)c3)c2)cc1OC
• InChI: InChI=1S/C28H29BrN4O6/c1-18-13-21(8-9-23(18)29)32-26(34)17-39-22-6-4-5-20(14-22)16-31-33-28(36)27(35)30-12-11-19-7-10-24(37-2)25(15-19)38-3/h4-10,13-16H,11-12,17H2,1-3H3,(H,30,35)(H,32,34)(H,33,36)/b31-16-
• InChIKey: FMLGSDLNINYSSI-ACXHZZMFSA-N
• XLogP: 3.60
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	3.60
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-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 126158795) is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)c(C)c3)c2)cc1OC.

What is the InChIKey of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The InChIKey is FMLGSDLNINYSSI-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H29BrN4O6/c1-18-13-21(8-9-23(18)29)32-26(34)17-39-22-6-4-5-20(14-22)16-31-33-28(36)27(35)30-12-11-19-7-10-24(37-2)25(15-19)38-3/h4-10,13-16H,11-12,17H2,1-3H3,(H,30,35)(H,32,34)(H,33,36)/b31-16-.

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

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 597.47 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 126158795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).