1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C22H36IN5O — CID 111326583

About 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111326583) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111326583
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCC(=O)N1CCCC1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-2-23-22(24-13-12-21(28)27-16-8-9-17-27)25-18-20(26-14-6-7-15-26)19-10-4-3-5-11-19;/h3-5,10-11,20H,2,6-9,12-18H2,1H3,(H2,23,24,25);1H
• InChIKey: RGZGURZQPUVEJK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111326583) is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCC(=O)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is RGZGURZQPUVEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-2-23-22(24-13-12-21(28)27-16-8-9-17-27)25-18-20(26-14-6-7-15-26)19-10-4-3-5-11-19;/h3-5,10-11,20H,2,6-9,12-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).