1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C21H39IN4O2 — CID 111756841

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111756841) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111756841
• Molecular Formula: C21H39IN4O2
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NC1CC(OCC)C12CCCCC2.I
• InChI: InChI=1S/C21H38N4O2.HI/c1-3-22-20(23-13-9-15-25-14-8-10-19(25)26)24-17-16-18(27-4-2)21(17)11-6-5-7-12-21;/h17-18H,3-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: BHVFBUOYGFXHKI-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111756841) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NC1CC(OCC)C12CCCCC2.I.

What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is BHVFBUOYGFXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-3-22-20(23-13-9-15-25-14-8-10-19(25)26)24-17-16-18(27-4-2)21(17)11-6-5-7-12-21;/h17-18H,3-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111756841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).