1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide

C23H32IN3O2 — CID 111563769

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide (PubChem CID 111563769) has the molecular formula C23H32IN3O2 and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
• PubChem CID: 111563769
• Molecular Formula: C23H32IN3O2
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)c1ccccc1OC)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C23H31N3O2.HI/c1-4-24-23(26-16-17(2)20-7-5-6-8-22(20)27-3)25-13-11-18-9-10-21-19(15-18)12-14-28-21;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: IWUXICRGNXXUIJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	4.15
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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide (CID 111563769) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccccc1OC)NCCc1ccc2c(c1)CCO2.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?

The InChIKey is IWUXICRGNXXUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.HI/c1-4-24-23(26-16-17(2)20-7-5-6-8-22(20)27-3)25-13-11-18-9-10-21-19(15-18)12-14-28-21;/h5-10,15,17H,4,11-14,16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111563769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).