1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H34IN3O5 — CID 111660826

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111660826) has the molecular formula C22H34IN3O5 and a molecular weight of 547.43 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111660826
• Molecular Formula: C22H34IN3O5
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C22H33N3O5.HI/c1-8-23-21(25-13-22(4,26)18-9-14(2)30-15(18)3)24-12-17-19(28-6)10-16(27-5)11-20(17)29-7;/h9-11,26H,8,12-13H2,1-7H3,(H2,23,24,25);1H
• InChIKey: KASZPUKKVRGTBE-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111660826) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC(C)(O)c1cc(C)oc1C.I.

What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is KASZPUKKVRGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5.HI/c1-8-23-21(25-13-22(4,26)18-9-14(2)30-15(18)3)24-12-17-19(28-6)10-16(27-5)11-20(17)29-7;/h9-11,26H,8,12-13H2,1-7H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 547.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111660826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).