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

C29H32N4O6 — CID 126274895

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126274895) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126274895
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cc1OC
• InChI: InChI=1S/C29H32N4O6/c1-19-8-10-23(14-20(19)2)32-27(34)18-39-24-7-5-6-22(15-24)17-31-33-29(36)28(35)30-13-12-21-9-11-25(37-3)26(16-21)38-4/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-17-
• InChIKey: YFZHCASDGMWBII-LJUMEUDFSA-N
• XLogP: 3.15
• 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	532.60
LogP ≤ 5	3.15
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-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126274895) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

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

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

The InChIKey is YFZHCASDGMWBII-LJUMEUDFSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-19-8-10-23(14-20(19)2)32-27(34)18-39-24-7-5-6-22(15-24)17-31-33-29(36)28(35)30-13-12-21-9-11-25(37-3)26(16-21)38-4/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-17-.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 532.60 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126274895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).