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

C22H34FIN4O3 — CID 111694059

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

2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111694059) has the molecular formula C22H34FIN4O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111694059
• Molecular Formula: C22H34FIN4O3
• Molecular Weight: 548.44 g/mol
• Exact Mass: 548.17
• IUPAC Name: 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• SMILES: CCCCOCCOCC/N=C(\NCC)NCCc1coc(-c2ccc(F)cc2)n1.I
• InChI: InChI=1S/C22H33FN4O3.HI/c1-3-5-13-28-15-16-29-14-12-26-22(24-4-2)25-11-10-20-17-30-21(27-20)18-6-8-19(23)9-7-18;/h6-9,17H,3-5,10-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: RIKFUXUPSGMREQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111694059) is 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is CCCCOCCOCC/N=C(\NCC)NCCc1coc(-c2ccc(F)cc2)n1.I.

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

The InChIKey is RIKFUXUPSGMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3.HI/c1-3-5-13-28-15-16-29-14-12-26-22(24-4-2)25-11-10-20-17-30-21(27-20)18-6-8-19(23)9-7-18;/h6-9,17H,3-5,10-16H2,1-2H3,(H2,24,25,26);1H.

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

2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 548.44 g/mol, XLogP of 4.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111694059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).