2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C20H32F3IN4O3 — CID 111694755

About 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111694755) has the molecular formula C20H32F3IN4O3 and a molecular weight of 560.40 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111694755
• Molecular Formula: C20H32F3IN4O3
• Molecular Weight: 560.40 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCC(=O)NCCOC.I
• InChI: InChI=1S/C20H31F3N4O3.HI/c1-6-24-18(27-13-17(28)25-9-10-29-5)26-12-14-7-8-15(30-19(2,3)4)11-16(14)20(21,22)23;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,25,28)(H2,24,26,27);1H
• InChIKey: WVGVRLNZVSXYQS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
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-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111694755) is 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCC(=O)NCCOC.I.

What is the InChIKey of 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The InChIKey is WVGVRLNZVSXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O3.HI/c1-6-24-18(27-13-17(28)25-9-10-29-5)26-12-14-7-8-15(30-19(2,3)4)11-16(14)20(21,22)23;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,25,28)(H2,24,26,27);1H.

What are the key properties of 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 560.40 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111694755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).