1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C20H31F4IN4O — CID 109476300

About 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109476300) has the molecular formula C20H31F4IN4O and a molecular weight of 546.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109476300
• Molecular Formula: C20H31F4IN4O
• Molecular Weight: 546.39 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C20H30F4N4O.HI/c1-3-17(29-18-7-5-6-16(21)10-18)12-27-19(25-4-2)26-11-15-8-9-28(13-15)14-20(22,23)24;/h5-7,10,15,17H,3-4,8-9,11-14H2,1-2H3,(H2,25,26,27);1H
• InChIKey: KGCLHFYMMUAVQI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 48.89 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	546.39
LogP ≤ 5	4.04
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-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 109476300) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is KGCLHFYMMUAVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F4N4O.HI/c1-3-17(29-18-7-5-6-16(21)10-18)12-27-19(25-4-2)26-11-15-8-9-28(13-15)14-20(22,23)24;/h5-7,10,15,17H,3-4,8-9,11-14H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 546.39 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109476300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).