1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C21H35IN4O2 — CID 109417201

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 109417201) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• PubChem CID: 109417201
• Molecular Formula: C21H35IN4O2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NCCC(CC)N1CCCC1=O.I
• InChI: InChI=1S/C21H34N4O2.HI/c1-4-18(25-15-9-12-19(25)26)13-14-23-20(22-5-2)24-16-21(3,27)17-10-7-6-8-11-17;/h6-8,10-11,18,27H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: QDQQKPAUCZHQKC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 109417201) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCC(CC)N1CCCC1=O.I.

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

The InChIKey is QDQQKPAUCZHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-18(25-15-9-12-19(25)26)13-14-23-20(22-5-2)24-16-21(3,27)17-10-7-6-8-11-17;/h6-8,10-11,18,27H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H.

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 109417201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).