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

C28H30N4O6 — CID 126263215

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126263215) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126263215
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2ccccc2C)cc1OC
• InChI: InChI=1S/C28H30N4O6/c1-19-8-4-6-10-22(19)31-26(33)18-38-23-11-7-5-9-21(23)17-30-32-28(35)27(34)29-15-14-20-12-13-24(36-2)25(16-20)37-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,34)(H,31,33)(H,32,35)/b30-17-
• InChIKey: REQFOJYYDIKPLE-LQNQUEJISA-N
• XLogP: 2.84
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.84
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)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126263215) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2ccccc2C)cc1OC.

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

The InChIKey is REQFOJYYDIKPLE-LQNQUEJISA-N. The full InChI is InChI=1S/C28H30N4O6/c1-19-8-4-6-10-22(19)31-26(33)18-38-23-11-7-5-9-21(23)17-30-32-28(35)27(34)29-15-14-20-12-13-24(36-2)25(16-20)37-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,34)(H,31,33)(H,32,35)/b30-17-.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 518.57 g/mol, XLogP of 2.84, 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)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126263215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).