1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H36IN3O3 — CID 111660914

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111660914) has the molecular formula C23H36IN3O3 and a molecular weight of 529.46 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111660914
• Molecular Formula: C23H36IN3O3
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.18
• IUPAC Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COC(C)C)c1)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C23H35N3O3.HI/c1-7-24-22(26-15-23(6,27)21-11-17(4)29-18(21)5)25-13-19-9-8-10-20(12-19)14-28-16(2)3;/h8-12,16,27H,7,13-15H2,1-6H3,(H2,24,25,26);1H
• InChIKey: POYIMKXHRQUAGX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	4.40
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 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111660914) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCC(C)(O)c1cc(C)oc1C.I.

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

The InChIKey is POYIMKXHRQUAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3.HI/c1-7-24-22(26-15-23(6,27)21-11-17(4)29-18(21)5)25-13-19-9-8-10-20(12-19)14-28-16(2)3;/h8-12,16,27H,7,13-15H2,1-6H3,(H2,24,25,26);1H.

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

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111660914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).