1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C17H28IN5O3 — CID 111399934

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111399934) has the molecular formula C17H28IN5O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111399934
• Molecular Formula: C17H28IN5O3
• Molecular Weight: 477.35 g/mol
• Exact Mass: 477.12
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc(C)no1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C17H27N5O3.HI/c1-3-18-17(19-9-4-8-16-21-14(2)22-25-16)20-10-6-11-23-13-15-7-5-12-24-15;/h5,7,12H,3-4,6,8-11,13H2,1-2H3,(H2,18,19,20);1H
• InChIKey: SWLKGVQWJMBYKA-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.35
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111399934) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C)no1)NCCCOCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The InChIKey is SWLKGVQWJMBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.HI/c1-3-18-17(19-9-4-8-16-21-14(2)22-25-16)20-10-6-11-23-13-15-7-5-12-24-15;/h5,7,12H,3-4,6,8-11,13H2,1-2H3,(H2,18,19,20);1H.

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111399934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).