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

C23H28IN5O — CID 111948856

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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111948856) has the molecular formula C23H28IN5O and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111948856
• Molecular Formula: C23H28IN5O
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCc1cnn(-c2ccccc2)c1.I
• InChI: InChI=1S/C23H27N5O.HI/c1-2-24-23(26-16-21-14-19-8-6-7-11-22(19)29-21)25-13-12-18-15-27-28(17-18)20-9-4-3-5-10-20;/h3-11,15,17,21H,2,12-14,16H2,1H3,(H2,24,25,26);1H
• InChIKey: IIOBQRDAIUDFKI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.59
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-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111948856) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc2O1)NCCc1cnn(-c2ccccc2)c1.I.

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

The InChIKey is IIOBQRDAIUDFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.HI/c1-2-24-23(26-16-21-14-19-8-6-7-11-22(19)29-21)25-13-12-18-15-27-28(17-18)20-9-4-3-5-10-20;/h3-11,15,17,21H,2,12-14,16H2,1H3,(H2,24,25,26);1H.

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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 517.42 g/mol, XLogP of 3.59, 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-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111948856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).