1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide

C23H30IN3O3 — CID 111378186

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide (PubChem CID 111378186) has the molecular formula C23H30IN3O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
• PubChem CID: 111378186
• Molecular Formula: C23H30IN3O3
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1cc2ccccc2o1.I
• InChI: InChI=1S/C23H29N3O3.HI/c1-3-24-23(25-14-20(27)16-28-15-18-9-5-4-6-10-18)26-17(2)22-13-19-11-7-8-12-21(19)29-22;/h4-13,17,20,27H,3,14-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: IHBXFLJGDCPLRY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	4.24
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-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide (CID 111378186) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1cc2ccccc2o1.I.

What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?

The InChIKey is IHBXFLJGDCPLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.HI/c1-3-24-23(25-14-20(27)16-28-15-18-9-5-4-6-10-18)26-17(2)22-13-19-11-7-8-12-21(19)29-22;/h4-13,17,20,27H,3,14-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide?

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111378186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).