1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide

C18H29F3IN3O3 — CID 111224510

About 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide (PubChem CID 111224510) has the molecular formula C18H29F3IN3O3 and a molecular weight of 519.35 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
• PubChem CID: 111224510
• Molecular Formula: C18H29F3IN3O3
• Molecular Weight: 519.35 g/mol
• Exact Mass: 519.12
• IUPAC Name: 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)NCCCOCC.I
• InChI: InChI=1S/C18H28F3N3O3.HI/c1-3-22-17(23-9-6-10-26-4-2)24-12-15(25)13-27-16-8-5-7-14(11-16)18(19,20)21;/h5,7-8,11,15,25H,3-4,6,9-10,12-13H2,1-2H3,(H2,22,23,24);1H
• InChIKey: TWHITROJKUPGIB-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.35
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide (CID 111224510) is 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)NCCCOCC.I.

What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The InChIKey is TWHITROJKUPGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O3.HI/c1-3-22-17(23-9-6-10-26-4-2)24-12-15(25)13-27-16-8-5-7-14(11-16)18(19,20)21;/h5,7-8,11,15,25H,3-4,6,9-10,12-13H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide has a molecular weight of 519.35 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111224510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).