2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C20H31F3IN5O2 — CID 111363658

About 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111363658) has the molecular formula C20H31F3IN5O2 and a molecular weight of 557.40 g/mol. Its IUPAC name is 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111363658
• Molecular Formula: C20H31F3IN5O2
• Molecular Weight: 557.40 g/mol
• Exact Mass: 557.15
• IUPAC Name: 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.I
• InChI: InChI=1S/C20H30F3N5O2.HI/c1-3-24-19(26-14-18(29)25-7-12-30-2)28-10-8-27(9-11-28)15-16-5-4-6-17(13-16)20(21,22)23;/h4-6,13H,3,7-12,14-15H2,1-2H3,(H,24,26)(H,25,29);1H
• InChIKey: ICGQCJREFDQQIB-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111363658) is 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCOC)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.I.

What is the InChIKey of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The InChIKey is ICGQCJREFDQQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2.HI/c1-3-24-19(26-14-18(29)25-7-12-30-2)28-10-8-27(9-11-28)15-16-5-4-6-17(13-16)20(21,22)23;/h4-6,13H,3,7-12,14-15H2,1-2H3,(H,24,26)(H,25,29);1H.

What are the key properties of 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 557.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111363658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).