1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C21H35IN4O3 — CID 111410686

About 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111410686) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• PubChem CID: 111410686
• Molecular Formula: C21H35IN4O3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(CC)N1CCCC1=O)NCCOc1ccc(OC)cc1.I
• InChI: InChI=1S/C21H34N4O3.HI/c1-4-17(25-15-6-7-20(25)26)12-13-23-21(22-5-2)24-14-16-28-19-10-8-18(27-3)9-11-19;/h8-11,17H,4-7,12-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: FLJLTRQZMNDXEC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	3.04
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 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111410686) is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CCC(CC)N1CCCC1=O)NCCOc1ccc(OC)cc1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The InChIKey is FLJLTRQZMNDXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-4-17(25-15-6-7-20(25)26)12-13-23-21(22-5-2)24-14-16-28-19-10-8-18(27-3)9-11-19;/h8-11,17H,4-7,12-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111410686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).