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

C20H25F3IN3O2 — CID 110952493

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

2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide (PubChem CID 110952493) has the molecular formula C20H25F3IN3O2 and a molecular weight of 523.34 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
• PubChem CID: 110952493
• Molecular Formula: C20H25F3IN3O2
• Molecular Weight: 523.34 g/mol
• Exact Mass: 523.09
• IUPAC Name: 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1)NCC(O)COc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C20H24F3N3O2.HI/c1-2-24-19(25-12-15-7-4-3-5-8-15)26-13-17(27)14-28-18-10-6-9-16(11-18)20(21,22)23;/h3-11,17,27H,2,12-14H2,1H3,(H2,24,25,26);1H
• InChIKey: KUNMDANJNKZTNL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.34
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
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 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide (CID 110952493) is 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC(O)COc1cccc(C(F)(F)F)c1.I.

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

The InChIKey is KUNMDANJNKZTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2.HI/c1-2-24-19(25-12-15-7-4-3-5-8-15)26-13-17(27)14-28-18-10-6-9-16(11-18)20(21,22)23;/h3-11,17,27H,2,12-14H2,1H3,(H2,24,25,26);1H.

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

2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide has a molecular weight of 523.34 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110952493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).