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

C18H28F3IN4O — CID 109417005

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 109417005) has the molecular formula C18H28F3IN4O and a molecular weight of 500.35 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 109417005
• Molecular Formula: C18H28F3IN4O
• Molecular Weight: 500.35 g/mol
• Exact Mass: 500.13
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C18H27F3N4O.HI/c1-3-22-16(23-12-17(2,26)14-7-5-4-6-8-14)24-15-9-10-25(11-15)13-18(19,20)21;/h4-8,15,26H,3,9-13H2,1-2H3,(H2,22,23,24);1H
• InChIKey: FOSSUMZLIFMGOP-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 109417005) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is FOSSUMZLIFMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O.HI/c1-3-22-16(23-12-17(2,26)14-7-5-4-6-8-14)24-15-9-10-25(11-15)13-18(19,20)21;/h4-8,15,26H,3,9-13H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 109417005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).