1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H37IN4O3 — CID 111657887

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111657887) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111657887
• Molecular Formula: C21H37IN4O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCOc1cc(C)cc(C)c1.I
• InChI: InChI=1S/C21H36N4O3.HI/c1-5-22-20(23-6-9-28-19-13-17(2)12-18(3)14-19)24-15-21(4,26)16-25-7-10-27-11-8-25;/h12-14,26H,5-11,15-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: CYQLMRLZWLMXAW-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111657887) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCOc1cc(C)cc(C)c1.I.

What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is CYQLMRLZWLMXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-5-22-20(23-6-9-28-19-13-17(2)12-18(3)14-19)24-15-21(4,26)16-25-7-10-27-11-8-25;/h12-14,26H,5-11,15-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111657887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).