1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C20H37IN4O3 — CID 111946142

About 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111946142) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111946142
• Molecular Formula: C20H37IN4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NCCCCOCC.I
• InChI: InChI=1S/C20H36N4O3.HI/c1-4-21-20(22-10-6-7-13-25-5-2)23-16-18(19-9-8-17(3)27-19)24-11-14-26-15-12-24;/h8-9,18H,4-7,10-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: GGBFROVGPLWZPV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111946142) is 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NCCCCOCC.I.

What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is GGBFROVGPLWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-4-21-20(22-10-6-7-13-25-5-2)23-16-18(19-9-8-17(3)27-19)24-11-14-26-15-12-24;/h8-9,18H,4-7,10-16H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111946142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).