1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C18H26F3IN4O2 — CID 111913083

About 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111913083) has the molecular formula C18H26F3IN4O2 and a molecular weight of 514.33 g/mol. Its IUPAC name is 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111913083
• Molecular Formula: C18H26F3IN4O2
• Molecular Weight: 514.33 g/mol
• Exact Mass: 514.11
• IUPAC Name: 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC(F)(F)F)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C18H25F3N4O2.HI/c1-2-22-17(23-9-6-10-27-13-18(19,20)21)24-14-11-16(26)25(12-14)15-7-4-3-5-8-15;/h3-5,7-8,14H,2,6,9-13H2,1H3,(H2,22,23,24);1H
• InChIKey: GKEGKURVAZSUEP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.33
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111913083) is 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NC1CC(=O)N(c2ccccc2)C1.I.

What is the InChIKey of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

The InChIKey is GKEGKURVAZSUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2.HI/c1-2-22-17(23-9-6-10-27-13-18(19,20)21)24-14-11-16(26)25(12-14)15-7-4-3-5-8-15;/h3-5,7-8,14H,2,6,9-13H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 514.33 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111913083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).