1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H27FIN3O2S — CID 109419587

About 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419587) has the molecular formula C19H27FIN3O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109419587
• Molecular Formula: C19H27FIN3O2S
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.09
• IUPAC Name: 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCC(C)Oc1ccccc1F.I
• InChI: InChI=1S/C19H26FN3O2S.HI/c1-4-21-18(23-13-19(3,24)17-10-7-11-26-17)22-12-14(2)25-16-9-6-5-8-15(16)20;/h5-11,14,24H,4,12-13H2,1-3H3,(H2,21,22,23);1H
• InChIKey: RTEVQWCNWNUHBL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
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-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419587) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCC(C)Oc1ccccc1F.I.

What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is RTEVQWCNWNUHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2S.HI/c1-4-21-18(23-13-19(3,24)17-10-7-11-26-17)22-12-14(2)25-16-9-6-5-8-15(16)20;/h5-11,14,24H,4,12-13H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).