3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C20H29F3IN5O — CID 111287646

About 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111287646) has the molecular formula C20H29F3IN5O and a molecular weight of 539.38 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111287646
• Molecular Formula: C20H29F3IN5O
• Molecular Weight: 539.38 g/mol
• Exact Mass: 539.14
• IUPAC Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1ccccc1C.I
• InChI: InChI=1S/C20H28F3N5O.HI/c1-5-24-18(28(4)14-16-9-7-6-8-15(16)2)26-11-10-19(29,20(21,22)23)17-25-12-13-27(17)3;/h6-9,12-13,29H,5,10-11,14H2,1-4H3,(H,24,26);1H
• InChIKey: JGAWWAMHZNILRN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 65.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111287646) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1ccccc1C.I.

What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The InChIKey is JGAWWAMHZNILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O.HI/c1-5-24-18(28(4)14-16-9-7-6-8-15(16)2)26-11-10-19(29,20(21,22)23)17-25-12-13-27(17)3;/h6-9,12-13,29H,5,10-11,14H2,1-4H3,(H,24,26);1H.

What are the key properties of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 539.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111287646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).