1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C23H27IN4O2 — CID 111413523

About 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413523) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413523
• Molecular Formula: C23H27IN4O2
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1cc2ccccc2o1.I
• InChI: InChI=1S/C23H26N4O2.HI/c1-2-24-23(26-16-20-14-18-6-3-4-7-21(18)29-20)25-15-17-9-11-19(12-10-17)27-13-5-8-22(27)28;/h3-4,6-7,9-12,14H,2,5,8,13,15-16H2,1H3,(H2,24,25,26);1H
• InChIKey: KWWWSJFJYIAECA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413523) is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1cc2ccccc2o1.I.

What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is KWWWSJFJYIAECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-2-24-23(26-16-20-14-18-6-3-4-7-21(18)29-20)25-15-17-9-11-19(12-10-17)27-13-5-8-22(27)28;/h3-4,6-7,9-12,14H,2,5,8,13,15-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).