3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C18H27F3IN3O2 — CID 109384829

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 109384829) has the molecular formula C18H27F3IN3O2 and a molecular weight of 501.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
• PubChem CID: 109384829
• Molecular Formula: C18H27F3IN3O2
• Molecular Weight: 501.33 g/mol
• Exact Mass: 501.11
• IUPAC Name: 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCOc1ccccc1C(F)(F)F)N(C)CC1CCOC1.I
• InChI: InChI=1S/C18H26F3N3O2.HI/c1-3-22-17(24(2)12-14-8-10-25-13-14)23-9-11-26-16-7-5-4-6-15(16)18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H,22,23);1H
• InChIKey: VJMOLQYXOINFOU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 46.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 109384829) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is CCN/C(=N\CCOc1ccccc1C(F)(F)F)N(C)CC1CCOC1.I.

What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?

The InChIKey is VJMOLQYXOINFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.HI/c1-3-22-17(24(2)12-14-8-10-25-13-14)23-9-11-26-16-7-5-4-6-15(16)18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H,22,23);1H.

What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 501.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109384829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).