1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C21H41F3IN5O — CID 111936960

About 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111936960) has the molecular formula C21H41F3IN5O and a molecular weight of 563.49 g/mol. Its IUPAC name is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111936960
• Molecular Formula: C21H41F3IN5O
• Molecular Weight: 563.49 g/mol
• Exact Mass: 563.23
• IUPAC Name: 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C21H40F3N5O.HI/c1-4-18(5-2)19(29-9-11-30-12-10-29)14-27-20(25-6-3)26-13-17-7-8-28(15-17)16-21(22,23)24;/h17-19H,4-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: ZYGGGCUXCAQJRE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
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-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111936960) is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is ZYGGGCUXCAQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F3N5O.HI/c1-4-18(5-2)19(29-9-11-30-12-10-29)14-27-20(25-6-3)26-13-17-7-8-28(15-17)16-21(22,23)24;/h17-19H,4-16H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 563.49 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).