2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C18H28IN3O3 — CID 111661024

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111661024) has the molecular formula C18H28IN3O3 and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111661024
• Molecular Formula: C18H28IN3O3
• Molecular Weight: 461.34 g/mol
• Exact Mass: 461.12
• IUPAC Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1ccco1.I
• InChI: InChI=1S/C18H27N3O3.HI/c1-5-19-17(20-9-8-15-7-6-10-23-15)21-12-18(4,22)16-11-13(2)24-14(16)3;/h6-7,10-11,22H,5,8-9,12H2,1-4H3,(H2,19,20,21);1H
• InChIKey: GDWAZEQJIIAKFW-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.34
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111661024) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1ccco1.I.

What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is GDWAZEQJIIAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.HI/c1-5-19-17(20-9-8-15-7-6-10-23-15)21-12-18(4,22)16-11-13(2)24-14(16)3;/h6-7,10-11,22H,5,8-9,12H2,1-4H3,(H2,19,20,21);1H.

What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 461.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111661024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).