(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide

C21H31F3N2O2 — CID 144747390

About (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide

(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747390) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747390
• Molecular Formula: C21H31F3N2O2
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.23
• IUPAC Name: (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1ccc(C(=O)NCCOCC(F)(F)F)c(CC)/c1=C/N(C)CC(C)CC
• InChI: InChI=1S/C21H31F3N2O2/c1-6-15(3)12-26(5)13-19-16(4)8-9-18(17(19)7-2)20(27)25-10-11-28-14-21(22,23)24/h8-9,13,15H,4,6-7,10-12,14H2,1-3,5H3,(H,25,27)/b19-13+
• InChIKey: BLVRUXIOYHXCMB-CPNJWEJPSA-N
• XLogP: 2.68
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 144747390) is (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC(F)(F)F)c(CC)/c1=C/N(C)CC(C)CC.

What is the InChIKey of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is BLVRUXIOYHXCMB-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-6-15(3)12-26(5)13-19-16(4)8-9-18(17(19)7-2)20(27)25-10-11-28-14-21(22,23)24/h8-9,13,15H,4,6-7,10-12,14H2,1-3,5H3,(H,25,27)/b19-13+.

What are the key properties of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?

(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).