1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C18H27F3IN5O2 — CID 111366478

About 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111366478) has the molecular formula C18H27F3IN5O2 and a molecular weight of 529.35 g/mol. Its IUPAC name is 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111366478
• Molecular Formula: C18H27F3IN5O2
• Molecular Weight: 529.35 g/mol
• Exact Mass: 529.12
• IUPAC Name: 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-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)NC(C)c1ccc(C)o1.I
• InChI: InChI=1S/C18H26F3N5O2.HI/c1-5-22-16(25-13(3)14-7-6-12(2)28-14)24-9-8-17(27,18(19,20)21)15-23-10-11-26(15)4;/h6-7,10-11,13,27H,5,8-9H2,1-4H3,(H2,22,24,25);1H
• InChIKey: SUYWECIJSULLIL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	3.40
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 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111366478) is 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-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)NC(C)c1ccc(C)o1.I.

What is the InChIKey of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The InChIKey is SUYWECIJSULLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2.HI/c1-5-22-16(25-13(3)14-7-6-12(2)28-14)24-9-8-17(27,18(19,20)21)15-23-10-11-26(15)4;/h6-7,10-11,13,27H,5,8-9H2,1-4H3,(H2,22,24,25);1H.

What are the key properties of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 529.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111366478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).