1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C21H43IN4O3 — CID 111667553

About 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111667553) has the molecular formula C21H43IN4O3 and a molecular weight of 526.50 g/mol. Its IUPAC name is 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
• PubChem CID: 111667553
• Molecular Formula: C21H43IN4O3
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCCOC1CCOCC1.I
• InChI: InChI=1S/C21H42N4O3.HI/c1-4-22-21(23-8-5-11-28-20-6-12-26-13-7-20)24-17-19(16-18(2)3)25-9-14-27-15-10-25;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
• InChIKey: IUEDSNVRLSQFRN-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111667553) is 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCCOC1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

The InChIKey is IUEDSNVRLSQFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3.HI/c1-4-22-21(23-8-5-11-28-20-6-12-26-13-7-20)24-17-19(16-18(2)3)25-9-14-27-15-10-25;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 526.50 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111667553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).