1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide

C22H37IN4O2 — CID 111562863

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111562863) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111562863
• Molecular Formula: C22H37IN4O2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CC(C)OC(C)C1)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C22H36N4O2.HI/c1-4-23-22(24-10-5-12-26-15-17(2)28-18(3)16-26)25-11-8-19-6-7-21-20(14-19)9-13-27-21;/h6-7,14,17-18H,4-5,8-13,15-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: CRQQHHBZFDTKEU-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111562863) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCN1CC(C)OC(C)C1)NCCc1ccc2c(c1)CCO2.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide?

The InChIKey is CRQQHHBZFDTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-4-23-22(24-10-5-12-26-15-17(2)28-18(3)16-26)25-11-8-19-6-7-21-20(14-19)9-13-27-21;/h6-7,14,17-18H,4-5,8-13,15-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111562863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).