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

C18H24F3IN4O2 — CID 111551997

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

1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111551997) has the molecular formula C18H24F3IN4O2 and a molecular weight of 512.31 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111551997
• Molecular Formula: C18H24F3IN4O2
• Molecular Weight: 512.31 g/mol
• Exact Mass: 512.09
• IUPAC Name: 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCOCC(F)(F)F.I
• InChI: InChI=1S/C18H23F3N4O2.HI/c1-2-22-17(23-9-6-10-26-13-18(19,20)21)24-11-15-12-27-16(25-15)14-7-4-3-5-8-14;/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H2,22,23,24);1H
• InChIKey: WGSOZXUVKPTQIZ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.31
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111551997) is 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCOCC(F)(F)F.I.

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

The InChIKey is WGSOZXUVKPTQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2.HI/c1-2-22-17(23-9-6-10-26-13-18(19,20)21)24-11-15-12-27-16(25-15)14-7-4-3-5-8-14;/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H2,22,23,24);1H.

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

1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 512.31 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111551997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).