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

C20H29F3IN5O2 — CID 111999908

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111999908) has the molecular formula C20H29F3IN5O2 and a molecular weight of 555.38 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111999908
• Molecular Formula: C20H29F3IN5O2
• Molecular Weight: 555.38 g/mol
• Exact Mass: 555.13
• IUPAC Name: 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC)NCCC(O)(c1nccn1C)C(F)(F)F.I
• InChI: InChI=1S/C20H28F3N5O2.HI/c1-4-24-18(27-14-15-8-6-7-9-16(15)30-5-2)26-11-10-19(29,20(21,22)23)17-25-12-13-28(17)3;/h6-9,12-13,29H,4-5,10-11,14H2,1-3H3,(H2,24,26,27);1H
• InChIKey: SZQPBURRLHCBKA-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.38
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111999908) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCC(O)(c1nccn1C)C(F)(F)F.I.

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

The InChIKey is SZQPBURRLHCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2.HI/c1-4-24-18(27-14-15-8-6-7-9-16(15)30-5-2)26-11-10-19(29,20(21,22)23)17-25-12-13-28(17)3;/h6-9,12-13,29H,4-5,10-11,14H2,1-3H3,(H2,24,26,27);1H.

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 555.38 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111999908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).