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

C23H35F3N2O3 — CID 144747751

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

(3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747751) has the molecular formula C23H35F3N2O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747751
• Molecular Formula: C23H35F3N2O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.26
• IUPAC Name: (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1ccc(C(=O)NCCOC)c(OCC(F)(F)F)/c1=C/CN(C)CC(CC)CCC
• InChI: InChI=1S/C23H35F3N2O3/c1-6-8-18(7-2)15-28(4)13-11-19-17(3)9-10-20(22(29)27-12-14-30-5)21(19)31-16-23(24,25)26/h9-11,18H,3,6-8,12-16H2,1-2,4-5H3,(H,27,29)/b19-11+
• InChIKey: IIDHJEFUQZHJHP-YBFXNURJSA-N
• XLogP: 2.95
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide (CID 144747751) is (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide.

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

The canonical SMILES for (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(OCC(F)(F)F)/c1=C/CN(C)CC(CC)CCC.

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

The InChIKey is IIDHJEFUQZHJHP-YBFXNURJSA-N. The full InChI is InChI=1S/C23H35F3N2O3/c1-6-8-18(7-2)15-28(4)13-11-19-17(3)9-10-20(22(29)27-12-14-30-5)21(19)31-16-23(24,25)26/h9-11,18H,3,6-8,12-16H2,1-2,4-5H3,(H,27,29)/b19-11+.

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

(3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).