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

C24H28IN7O — CID 111591396

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

1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111591396) has the molecular formula C24H28IN7O and a molecular weight of 557.44 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111591396
• Molecular Formula: C24H28IN7O
• Molecular Weight: 557.44 g/mol
• Exact Mass: 557.14
• IUPAC Name: 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C24H27N7O.HI/c1-3-26-24(27-12-19-5-4-6-20(11-19)14-31-17-25-16-29-31)28-13-22-15-32-23(30-22)21-9-7-18(2)8-10-21;/h4-11,15-17H,3,12-14H2,1-2H3,(H2,26,27,28);1H
• InChIKey: VEKPONJVCIIYML-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 93.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111591396) is 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is VEKPONJVCIIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O.HI/c1-3-26-24(27-12-19-5-4-6-20(11-19)14-31-17-25-16-29-31)28-13-22-15-32-23(30-22)21-9-7-18(2)8-10-21;/h4-11,15-17H,3,12-14H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 557.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).