1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C21H34IN5O2 — CID 111913208

About 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111913208) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111913208
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1CCOC)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-3-22-21(23-15-19-10-7-11-25(19)12-13-28-2)24-17-14-20(27)26(16-17)18-8-5-4-6-9-18;/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: NMHYMYXKDGCIIE-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111913208) is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CCOC)NC1CC(=O)N(c2ccccc2)C1.I.

What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is NMHYMYXKDGCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-3-22-21(23-15-19-10-7-11-25(19)12-13-28-2)24-17-14-20(27)26(16-17)18-8-5-4-6-9-18;/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111913208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).