1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide

C17H27F4IN4O — CID 111889336

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111889336) has the molecular formula C17H27F4IN4O and a molecular weight of 506.33 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111889336
• Molecular Formula: C17H27F4IN4O
• Molecular Weight: 506.33 g/mol
• Exact Mass: 506.12
• IUPAC Name: 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCN(C)CCOC.I
• InChI: InChI=1S/C17H26F4N4O.HI/c1-4-22-16(23-7-8-25(2)9-10-26-3)24-12-13-5-6-14(18)11-15(13)17(19,20)21;/h5-6,11H,4,7-10,12H2,1-3H3,(H2,22,23,24);1H
• InChIKey: LKEJKTZDKSGIGC-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.33
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111889336) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCN(C)CCOC.I.

What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide?

The InChIKey is LKEJKTZDKSGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F4N4O.HI/c1-4-22-16(23-7-8-25(2)9-10-26-3)24-12-13-5-6-14(18)11-15(13)17(19,20)21;/h5-6,11H,4,7-10,12H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide?

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 506.33 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111889336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).