N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide

C26H32N4O7 — CID 126268210

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide (PubChem CID 126268210) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
• PubChem CID: 126268210
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N3CCCC3)c(OC)c2)cc1OC
• InChI: InChI=1S/C26H32N4O7/c1-34-20-8-6-18(14-22(20)35-2)10-11-27-25(32)26(33)29-28-16-19-7-9-21(23(15-19)36-3)37-17-24(31)30-12-4-5-13-30/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,27,32)(H,29,33)/b28-16-
• InChIKey: CDTWSVJONADUPG-NTFVMDSBSA-N
• XLogP: 1.52
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide (CID 126268210) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N3CCCC3)c(OC)c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide?

The InChIKey is CDTWSVJONADUPG-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-34-20-8-6-18(14-22(20)35-2)10-11-27-25(32)26(33)29-28-16-19-7-9-21(23(15-19)36-3)37-17-24(31)30-12-4-5-13-30/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,27,32)(H,29,33)/b28-16-.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide has a molecular weight of 512.56 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126268210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).