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

C20H34IN5O2S — CID 111147716

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

1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147716) has the molecular formula C20H34IN5O2S and a molecular weight of 535.50 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111147716
• Molecular Formula: C20H34IN5O2S
• Molecular Weight: 535.50 g/mol
• Exact Mass: 535.15
• IUPAC Name: 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C20H33N5O2S.HI/c1-2-21-20(22-8-5-10-25-9-3-7-19(25)26)23-16-17(18-6-4-15-28-18)24-11-13-27-14-12-24;/h4,6,15,17H,2-3,5,7-14,16H2,1H3,(H2,21,22,23);1H
• InChIKey: YWRKCCUUAQUCJH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.50
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147716) is 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCN1CCCC1=O.I.

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

The InChIKey is YWRKCCUUAQUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S.HI/c1-2-21-20(22-8-5-10-25-9-3-7-19(25)26)23-16-17(18-6-4-15-28-18)24-11-13-27-14-12-24;/h4,6,15,17H,2-3,5,7-14,16H2,1H3,(H2,21,22,23);1H.

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

1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).