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

C24H27IN6O — CID 111590790

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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590790) has the molecular formula C24H27IN6O and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590790
• Molecular Formula: C24H27IN6O
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.13
• IUPAC Name: 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1-n1ccnc1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C24H26N6O.HI/c1-3-26-24(27-14-20-6-4-5-7-22(20)30-13-12-25-17-30)28-15-21-16-31-23(29-21)19-10-8-18(2)9-11-19;/h4-13,16-17H,3,14-15H2,1-2H3,(H2,26,27,28);1H
• InChIKey: VMYCGKXEDKPOSL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.71
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-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590790) is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is VMYCGKXEDKPOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.HI/c1-3-26-24(27-14-20-6-4-5-7-22(20)30-13-12-25-17-30)28-15-21-16-31-23(29-21)19-10-8-18(2)9-11-19;/h4-13,16-17H,3,14-15H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 4.71, 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-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).