1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H30F3IN4O2 — CID 111366364

About 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111366364) has the molecular formula C20H30F3IN4O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111366364
• Molecular Formula: C20H30F3IN4O2
• Molecular Weight: 542.38 g/mol
• Exact Mass: 542.14
• IUPAC Name: 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCC(=O)N1CCCC1.I
• InChI: InChI=1S/C20H29F3N4O2.HI/c1-2-24-19(25-10-9-18(28)27-11-3-4-12-27)26-13-16-5-7-17(8-6-16)14-29-15-20(21,22)23;/h5-8H,2-4,9-15H2,1H3,(H2,24,25,26);1H
• InChIKey: CBVDNWNWGQQXJA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111366364) is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCC(=O)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is CBVDNWNWGQQXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2.HI/c1-2-24-19(25-10-9-18(28)27-11-3-4-12-27)26-13-16-5-7-17(8-6-16)14-29-15-20(21,22)23;/h5-8H,2-4,9-15H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111366364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).