N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

C28H27F3N4O6 — CID 126158019

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126158019) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126158019
• Molecular Formula: C28H27F3N4O6
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.19
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1OC
• InChI: InChI=1S/C28H27F3N4O6/c1-39-23-11-8-18(14-24(23)40-2)12-13-32-26(37)27(38)35-33-16-19-6-9-22(10-7-19)41-17-25(36)34-21-5-3-4-20(15-21)28(29,30)31/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-
• InChIKey: HXMCQYTZKHKUHK-BJUCDSOZSA-N
• XLogP: 3.55
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	3.55
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)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126158019) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1OC.

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

The InChIKey is HXMCQYTZKHKUHK-BJUCDSOZSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-39-23-11-8-18(14-24(23)40-2)12-13-32-26(37)27(38)35-33-16-19-6-9-22(10-7-19)41-17-25(36)34-21-5-3-4-20(15-21)28(29,30)31/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 572.54 g/mol, XLogP of 3.55, 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)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126158019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).