1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H26IN3O2S — CID 111654065

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111654065) has the molecular formula C19H26IN3O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111654065
• Molecular Formula: C19H26IN3O2S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 487.08
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C19H25N3O2S.HI/c1-3-20-18(22-13-19(2,23)15-8-9-25-12-15)21-11-16-10-14-6-4-5-7-17(14)24-16;/h4-9,12,16,23H,3,10-11,13H2,1-2H3,(H2,20,21,22);1H
• InChIKey: MIRFGAUUCNLIDJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111654065) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is MIRFGAUUCNLIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.HI/c1-3-20-18(22-13-19(2,23)15-8-9-25-12-15)21-11-16-10-14-6-4-5-7-17(14)24-16;/h4-9,12,16,23H,3,10-11,13H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 487.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111654065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).