1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide

C20H34IN3O4 — CID 110059027

About 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide (PubChem CID 110059027) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
• PubChem CID: 110059027
• Molecular Formula: C20H34IN3O4
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N/CC2CCCCO2)NCCCOC2CCOC2)c1
• InChI: InChI=1S/C20H33N3O4.HI/c1-2-11-26-18(5-1)15-23-20(22-10-7-17-6-3-12-25-17)21-9-4-13-27-19-8-14-24-16-19;/h3,6,12,18-19H,1-2,4-5,7-11,13-16H2,(H2,21,22,23);1H
• InChIKey: OZBCCHMPBCRQDD-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	2.74
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-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide (CID 110059027) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide is I.c1coc(CCN/C(=N/CC2CCCCO2)NCCCOC2CCOC2)c1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide?

The InChIKey is OZBCCHMPBCRQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-2-11-26-18(5-1)15-23-20(22-10-7-17-6-3-12-25-17)21-9-4-13-27-19-8-14-24-16-19;/h3,6,12,18-19H,1-2,4-5,7-11,13-16H2,(H2,21,22,23);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110059027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).