2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C22H35ClIN5O2 — CID 111146850

About 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146850) has the molecular formula C22H35ClIN5O2 and a molecular weight of 563.91 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146850
• Molecular Formula: C22H35ClIN5O2
• Molecular Weight: 563.91 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1Cl)N1CCOCC1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C22H34ClN5O2.HI/c1-2-24-22(25-10-6-12-28-11-5-9-21(28)29)26-17-20(27-13-15-30-16-14-27)18-7-3-4-8-19(18)23;/h3-4,7-8,20H,2,5-6,9-17H2,1H3,(H2,24,25,26);1H
• InChIKey: DLKVJUFGEJPNDH-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.91
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146850) is 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1Cl)N1CCOCC1)NCCCN1CCCC1=O.I.

What is the InChIKey of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is DLKVJUFGEJPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O2.HI/c1-2-24-22(25-10-6-12-28-11-5-9-21(28)29)26-17-20(27-13-15-30-16-14-27)18-7-3-4-8-19(18)23;/h3-4,7-8,20H,2,5-6,9-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 563.91 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).