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

C20H20F3IN4O2 — CID 111822653

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

1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111822653) has the molecular formula C20H20F3IN4O2 and a molecular weight of 532.30 g/mol. Its IUPAC name is 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111822653
• Molecular Formula: C20H20F3IN4O2
• Molecular Weight: 532.30 g/mol
• Exact Mass: 532.06
• IUPAC Name: 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: Cc1ccc(-c2cnc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)o2)cc1.I
• InChI: InChI=1S/C20H19F3N4O2.HI/c1-13-2-6-15(7-3-13)17-11-25-18(28-17)12-27-19(24)26-10-14-4-8-16(9-5-14)29-20(21,22)23;/h2-9,11H,10,12H2,1H3,(H3,24,26,27);1H
• InChIKey: AIDMNHXDFRODDV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.30
LogP ≤ 5	4.77
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-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111822653) is 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(-c2cnc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)o2)cc1.I.

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

The InChIKey is AIDMNHXDFRODDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2.HI/c1-13-2-6-15(7-3-13)17-11-25-18(28-17)12-27-19(24)26-10-14-4-8-16(9-5-14)29-20(21,22)23;/h2-9,11H,10,12H2,1H3,(H3,24,26,27);1H.

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

1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.30 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111822653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).