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

C23H26FIN4O2 — CID 111950568

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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111950568) has the molecular formula C23H26FIN4O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111950568
• Molecular Formula: C23H26FIN4O2
• Molecular Weight: 536.39 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCc1coc(-c2ccc(F)cc2)n1.I
• InChI: InChI=1S/C23H25FN4O2.HI/c1-2-25-23(27-14-20-13-17-5-3-4-6-21(17)30-20)26-12-11-19-15-29-22(28-19)16-7-9-18(24)10-8-16;/h3-10,15,20H,2,11-14H2,1H3,(H2,25,26,27);1H
• InChIKey: XLLRBERBWWMRCL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	4.20
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 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111950568) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc2O1)NCCc1coc(-c2ccc(F)cc2)n1.I.

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

The InChIKey is XLLRBERBWWMRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.HI/c1-2-25-23(27-14-20-13-17-5-3-4-6-21(17)30-20)26-12-11-19-15-29-22(28-19)16-7-9-18(24)10-8-16;/h3-10,15,20H,2,11-14H2,1H3,(H2,25,26,27);1H.

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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 536.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).