1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide

C21H29F3IN3O4 — CID 111399864

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide (PubChem CID 111399864) has the molecular formula C21H29F3IN3O4 and a molecular weight of 571.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
• PubChem CID: 111399864
• Molecular Formula: C21H29F3IN3O4
• Molecular Weight: 571.38 g/mol
• Exact Mass: 571.12
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C21H28F3N3O4.HI/c1-2-25-20(26-10-4-11-29-15-19-5-3-12-30-19)27-13-17(28)14-31-18-8-6-16(7-9-18)21(22,23)24;/h3,5-9,12,17,28H,2,4,10-11,13-15H2,1H3,(H2,25,26,27);1H
• InChIKey: BZQLSKIPHYUXCV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.38
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide (CID 111399864) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCOCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

The InChIKey is BZQLSKIPHYUXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4.HI/c1-2-25-20(26-10-4-11-29-15-19-5-3-12-30-19)27-13-17(28)14-31-18-8-6-16(7-9-18)21(22,23)24;/h3,5-9,12,17,28H,2,4,10-11,13-15H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide has a molecular weight of 571.38 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111399864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).