1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C24H26IN5O2 — CID 111591776

About 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111591776) has the molecular formula C24H26IN5O2 and a molecular weight of 543.41 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111591776
• Molecular Formula: C24H26IN5O2
• Molecular Weight: 543.41 g/mol
• Exact Mass: 543.11
• IUPAC Name: 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCc1cc(-c2ccccc2)on1.I
• InChI: InChI=1S/C24H25N5O2.HI/c1-3-25-24(26-14-20-13-22(31-29-20)18-7-5-4-6-8-18)27-15-21-16-30-23(28-21)19-11-9-17(2)10-12-19;/h4-13,16H,3,14-15H2,1-2H3,(H2,25,26,27);1H
• InChIKey: WUOVNWWFRNSVBT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 88.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111591776) is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCc1cc(-c2ccccc2)on1.I.

What is the InChIKey of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is WUOVNWWFRNSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.HI/c1-3-25-24(26-14-20-13-22(31-29-20)18-7-5-4-6-8-18)27-15-21-16-30-23(28-21)19-11-9-17(2)10-12-19;/h4-13,16H,3,14-15H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 543.41 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).