2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111340250

About 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111340250) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111340250
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CC(C)OC(C)C1)NCCc1ccccc1OC.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-5-22-21(24-13-11-19-9-6-7-10-20(19)26-4)23-12-8-14-25-15-17(2)27-18(3)16-25;/h6-7,9-10,17-18H,5,8,11-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: IYGJAPOYGXQWPI-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111340250) is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CC(C)OC(C)C1)NCCc1ccccc1OC.I.

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

The InChIKey is IYGJAPOYGXQWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-22-21(24-13-11-19-9-6-7-10-20(19)26-4)23-12-8-14-25-15-17(2)27-18(3)16-25;/h6-7,9-10,17-18H,5,8,11-16H2,1-4H3,(H2,22,23,24);1H.

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

2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111340250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).