2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide

C22H34IN3O3 — CID 111660832

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 111660832) has the molecular formula C22H34IN3O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
• PubChem CID: 111660832
• Molecular Formula: C22H34IN3O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCCOc1ccccc1.I
• InChI: InChI=1S/C22H33N3O3.HI/c1-5-23-21(24-13-9-10-14-27-19-11-7-6-8-12-19)25-16-22(4,26)20-15-17(2)28-18(20)3;/h6-8,11-12,15,26H,5,9-10,13-14,16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: QXBJFSMFRUOCMU-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 111660832) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCCOc1ccccc1.I.

What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?

The InChIKey is QXBJFSMFRUOCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.HI/c1-5-23-21(24-13-9-10-14-27-19-11-7-6-8-12-19)25-16-22(4,26)20-15-17(2)28-18(20)3;/h6-8,11-12,15,26H,5,9-10,13-14,16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide?

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 4.14, 10 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-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111660832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).