2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide

C25H32IN5O — CID 111562861

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111562861) has the molecular formula C25H32IN5O and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111562861
• Molecular Formula: C25H32IN5O
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C25H31N5O.HI/c1-2-26-25(28-13-10-20-8-9-23-22(18-20)12-17-31-23)29-14-11-24-27-15-16-30(24)19-21-6-4-3-5-7-21;/h3-9,15-16,18H,2,10-14,17,19H2,1H3,(H2,26,28,29);1H
• InChIKey: GXFDGDIRWZRPLA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	3.82
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-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111562861) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCc1ccc2c(c1)CCO2.I.

What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is GXFDGDIRWZRPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.HI/c1-2-26-25(28-13-10-20-8-9-23-22(18-20)12-17-31-23)29-14-11-24-27-15-16-30(24)19-21-6-4-3-5-7-21;/h3-9,15-16,18H,2,10-14,17,19H2,1H3,(H2,26,28,29);1H.

What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111562861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).