1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C22H24F3IN4O2 — CID 111553744

About 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111553744) has the molecular formula C22H24F3IN4O2 and a molecular weight of 560.36 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111553744
• Molecular Formula: C22H24F3IN4O2
• Molecular Weight: 560.36 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C22H23F3N4O2.HI/c1-2-26-21(27-12-17-10-6-7-11-19(17)31-15-22(23,24)25)28-13-18-14-30-20(29-18)16-8-4-3-5-9-16;/h3-11,14H,2,12-13,15H2,1H3,(H2,26,27,28);1H
• InChIKey: UNKIIZIKIOTVKY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.36
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111553744) is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is UNKIIZIKIOTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2.HI/c1-2-26-21(27-12-17-10-6-7-11-19(17)31-15-22(23,24)25)28-13-18-14-30-20(29-18)16-8-4-3-5-9-16;/h3-11,14H,2,12-13,15H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.36 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).