1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide

C22H28IN5O — CID 111950096

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111950096) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111950096
• Molecular Formula: C22H28IN5O
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCCc1nc2ccccc2[nH]1.I
• InChI: InChI=1S/C22H27N5O.HI/c1-2-23-22(25-15-17-14-16-8-3-6-11-20(16)28-17)24-13-7-12-21-26-18-9-4-5-10-19(18)27-21;/h3-6,8-11,17H,2,7,12-15H2,1H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: XLPMRJOFRFAFGF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111950096) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc2O1)NCCCc1nc2ccccc2[nH]1.I.

What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?

The InChIKey is XLPMRJOFRFAFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-2-23-22(25-15-17-14-16-8-3-6-11-20(16)28-17)24-13-7-12-21-26-18-9-4-5-10-19(18)27-21;/h3-6,8-11,17H,2,7,12-15H2,1H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?

1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111950096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).