1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C20H32IN3O4 — CID 111663244

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111663244) has the molecular formula C20H32IN3O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111663244
• Molecular Formula: C20H32IN3O4
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.14
• IUPAC Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCc1ccco1.I
• InChI: InChI=1S/C20H31N3O4.HI/c1-4-25-13-6-11-21-19(22-12-10-17-7-5-14-26-17)23-15-20(3,24)18-9-8-16(2)27-18;/h5,7-9,14,24H,4,6,10-13,15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: DLOKYMIWMSBUMW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 92.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
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-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111663244) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCc1ccco1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is DLOKYMIWMSBUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4.HI/c1-4-25-13-6-11-21-19(22-12-10-17-7-5-14-26-17)23-15-20(3,24)18-9-8-16(2)27-18;/h5,7-9,14,24H,4,6,10-13,15H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111663244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).