1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C21H27F4IN4O — CID 111890258

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111890258) has the molecular formula C21H27F4IN4O and a molecular weight of 554.37 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111890258
• Molecular Formula: C21H27F4IN4O
• Molecular Weight: 554.37 g/mol
• Exact Mass: 554.12
• IUPAC Name: 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCCn1c(C)cccc1=O.I
• InChI: InChI=1S/C21H26F4N4O.HI/c1-3-26-20(27-11-4-5-12-29-15(2)7-6-8-19(29)30)28-14-16-9-10-17(22)13-18(16)21(23,24)25;/h6-10,13H,3-5,11-12,14H2,1-2H3,(H2,26,27,28);1H
• InChIKey: MLZVPIJTXWOJBX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111890258) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCCn1c(C)cccc1=O.I.

What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is MLZVPIJTXWOJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O.HI/c1-3-26-20(27-11-4-5-12-29-15(2)7-6-8-19(29)30)28-14-16-9-10-17(22)13-18(16)21(23,24)25;/h6-10,13H,3-5,11-12,14H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 554.37 g/mol, XLogP of 4.47, 8 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-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111890258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).