1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C20H33F3IN5O2 — CID 111916255

About 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111916255) has the molecular formula C20H33F3IN5O2 and a molecular weight of 559.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111916255
• Molecular Formula: C20H33F3IN5O2
• Molecular Weight: 559.42 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C20H32F3N5O2.HI/c1-3-24-19(26-16-6-7-27(13-16)14-20(21,22)23)25-12-17(18-5-4-15(2)30-18)28-8-10-29-11-9-28;/h4-5,16-17H,3,6-14H2,1-2H3,(H2,24,25,26);1H
• InChIKey: QGCWFNNQMJJJDO-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111916255) is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is QGCWFNNQMJJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O2.HI/c1-3-24-19(26-16-6-7-27(13-16)14-20(21,22)23)25-12-17(18-5-4-15(2)30-18)28-8-10-29-11-9-28;/h4-5,16-17H,3,6-14H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 559.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111916255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).