2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C20H32ClIN4O — CID 111146512

About 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146512) has the molecular formula C20H32ClIN4O and a molecular weight of 506.86 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146512
• Molecular Formula: C20H32ClIN4O
• Molecular Weight: 506.86 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccccc1Cl)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C20H31ClN4O.HI/c1-4-22-19(23-12-8-14-25-13-7-11-18(25)26)24-15-20(2,3)16-9-5-6-10-17(16)21;/h5-6,9-10H,4,7-8,11-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: UQDANBDJVPYXFL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.86
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146512) is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1Cl)NCCCN1CCCC1=O.I.

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

The InChIKey is UQDANBDJVPYXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O.HI/c1-4-22-19(23-12-8-14-25-13-7-11-18(25)26)24-15-20(2,3)16-9-5-6-10-17(16)21;/h5-6,9-10H,4,7-8,11-15H2,1-3H3,(H2,22,23,24);1H.

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

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 506.86 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).