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

C20H35F3IN5O — CID 111985492

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

1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111985492) has the molecular formula C20H35F3IN5O and a molecular weight of 545.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111985492
• Molecular Formula: C20H35F3IN5O
• Molecular Weight: 545.43 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC1CCCC(C)C1)NCCC(O)(c1nccn1C)C(F)(F)F.I
• InChI: InChI=1S/C20H34F3N5O.HI/c1-4-24-18(26-10-8-16-7-5-6-15(2)14-16)27-11-9-19(29,20(21,22)23)17-25-12-13-28(17)3;/h12-13,15-16,29H,4-11,14H2,1-3H3,(H2,24,26,27);1H
• InChIKey: QXCBFZZIYJHGAZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
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 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111985492) is 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCCC(C)C1)NCCC(O)(c1nccn1C)C(F)(F)F.I.

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

The InChIKey is QXCBFZZIYJHGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N5O.HI/c1-4-24-18(26-10-8-16-7-5-6-15(2)14-16)27-11-9-19(29,20(21,22)23)17-25-12-13-28(17)3;/h12-13,15-16,29H,4-11,14H2,1-3H3,(H2,24,26,27);1H.

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

1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 545.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).