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

C21H30F3N3O3 — CID 134188919

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

(3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188919) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 134188919
• Molecular Formula: C21H30F3N3O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.22
• IUPAC Name: (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]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/N(C)CC1CCNCC1
• InChI: InChI=1S/C21H30F3N3O3/c1-15-4-5-17(20(28)26-10-11-29-3)19(30-14-21(22,23)24)18(15)13-27(2)12-16-6-8-25-9-7-16/h4-5,13,16,25H,1,6-12,14H2,2-3H3,(H,26,28)/b18-13+
• InChIKey: DZTJKUWNSZPGIX-QGOAFFKASA-N
• XLogP: 1.08
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide (CID 134188919) is (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide.

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

The canonical SMILES for (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]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/N(C)CC1CCNCC1.

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

The InChIKey is DZTJKUWNSZPGIX-QGOAFFKASA-N. The full InChI is InChI=1S/C21H30F3N3O3/c1-15-4-5-17(20(28)26-10-11-29-3)19(30-14-21(22,23)24)18(15)13-27(2)12-16-6-8-25-9-7-16/h4-5,13,16,25H,1,6-12,14H2,2-3H3,(H,26,28)/b18-13+.

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

(3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).