1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C16H26F3IN4OS — CID 111654747

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111654747) has the molecular formula C16H26F3IN4OS and a molecular weight of 506.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111654747
• Molecular Formula: C16H26F3IN4OS
• Molecular Weight: 506.38 g/mol
• Exact Mass: 506.08
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C16H25F3N4OS.HI/c1-3-20-14(21-10-15(2,24)12-5-7-25-9-12)22-13-4-6-23(8-13)11-16(17,18)19;/h5,7,9,13,24H,3-4,6,8,10-11H2,1-2H3,(H2,20,21,22);1H
• InChIKey: LYKGXJAIKBZQLF-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	2.77
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-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111654747) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is LYKGXJAIKBZQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4OS.HI/c1-3-20-14(21-10-15(2,24)12-5-7-25-9-12)22-13-4-6-23(8-13)11-16(17,18)19;/h5,7,9,13,24H,3-4,6,8,10-11H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 506.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111654747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).