1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

C20H22FIN4O3 — CID 111097100

About 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111097100) has the molecular formula C20H22FIN4O3 and a molecular weight of 512.32 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111097100
• Molecular Formula: C20H22FIN4O3
• Molecular Weight: 512.32 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(OC)c(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1.I
• InChI: InChI=1S/C20H21FN4O3.HI/c1-26-16-7-8-18(27-2)17(11-16)25-20(22)23-10-9-15-12-28-19(24-15)13-3-5-14(21)6-4-13;/h3-8,11-12H,9-10H2,1-2H3,(H3,22,23,25);1H
• InChIKey: YAHRBPSFMGZECH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 94.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.32
LogP ≤ 5	4.09
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-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111097100) is 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1.I.

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

The InChIKey is YAHRBPSFMGZECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3.HI/c1-26-16-7-8-18(27-2)17(11-16)25-20(22)23-10-9-15-12-28-19(24-15)13-3-5-14(21)6-4-13;/h3-8,11-12H,9-10H2,1-2H3,(H3,22,23,25);1H.

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

1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 512.32 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111097100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).