N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C29H31BrN4O6 — CID 126171298

About N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 126171298) has the molecular formula C29H31BrN4O6 and a molecular weight of 611.49 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• PubChem CID: 126171298
• Molecular Formula: C29H31BrN4O6
• Molecular Weight: 611.49 g/mol
• Exact Mass: 610.14
• IUPAC Name: N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c2)cc1OC
• InChI: InChI=1S/C29H31BrN4O6/c1-18-12-22(30)13-19(2)27(18)33-26(35)17-40-23-7-5-6-21(14-23)16-32-34-29(37)28(36)31-11-10-20-8-9-24(38-3)25(15-20)39-4/h5-9,12-16H,10-11,17H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-16-
• InChIKey: QZCNEAZHOIUWGZ-ZMGVVAQMSA-N
• XLogP: 3.91
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.49
LogP ≤ 5	3.91
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-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 126171298) is N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c2)cc1OC.

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

The InChIKey is QZCNEAZHOIUWGZ-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H31BrN4O6/c1-18-12-22(30)13-19(2)27(18)33-26(35)17-40-23-7-5-6-21(14-23)16-32-34-29(37)28(36)31-11-10-20-8-9-24(38-3)25(15-20)39-4/h5-9,12-16H,10-11,17H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-16-.

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

N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 611.49 g/mol, XLogP of 3.91, 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-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 126171298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).