2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C21H39IN4O3 — CID 111663834

About 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111663834) has the molecular formula C21H39IN4O3 and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111663834
• Molecular Formula: C21H39IN4O3
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCC(C)(O)c1ccc(C)o1.I
• InChI: InChI=1S/C21H38N4O3.HI/c1-8-22-19(24-14-21(7,26)18-10-9-15(2)28-18)23-13-20(5,6)25-11-16(3)27-17(4)12-25;/h9-10,16-17,26H,8,11-14H2,1-7H3,(H2,22,23,24);1H
• InChIKey: TUUHKPHERLIMBZ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 82.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111663834) is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCC(C)(O)c1ccc(C)o1.I.

What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is TUUHKPHERLIMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3.HI/c1-8-22-19(24-14-21(7,26)18-10-9-15(2)28-18)23-13-20(5,6)25-11-16(3)27-17(4)12-25;/h9-10,16-17,26H,8,11-14H2,1-7H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 522.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111663834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).