N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

C28H25F3N4O7 — CID 126180742

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126180742) has the molecular formula C28H25F3N4O7 and a molecular weight of 586.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126180742
• Molecular Formula: C28H25F3N4O7
• Molecular Weight: 586.52 g/mol
• Exact Mass: 586.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F3N4O7/c1-2-39-23-11-18(7-8-21(23)40-15-25(36)34-20-5-3-4-19(12-20)28(29,30)31)14-33-35-27(38)26(37)32-13-17-6-9-22-24(10-17)42-16-41-22/h3-12,14H,2,13,15-16H2,1H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-
• InChIKey: MNKSZNSJDVIDQM-DMWKKASYSA-N
• XLogP: 3.62
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
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-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126180742) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is MNKSZNSJDVIDQM-DMWKKASYSA-N. The full InChI is InChI=1S/C28H25F3N4O7/c1-2-39-23-11-18(7-8-21(23)40-15-25(36)34-20-5-3-4-19(12-20)28(29,30)31)14-33-35-27(38)26(37)32-13-17-6-9-22-24(10-17)42-16-41-22/h3-12,14H,2,13,15-16H2,1H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 586.52 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126180742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).