1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C21H36IN5O3 — CID 111147521

About 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147521) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111147521
• Molecular Formula: C21H36IN5O3
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.19
• IUPAC Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C21H35N5O3.HI/c1-3-22-21(23-9-5-11-26-10-4-6-20(26)27)24-16-18(19-8-7-17(2)29-19)25-12-14-28-15-13-25;/h7-8,18H,3-6,9-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KUVJCDHRLFPIOY-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	2.15
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-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147521) is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NCCCN1CCCC1=O.I.

What is the InChIKey of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is KUVJCDHRLFPIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-3-22-21(23-9-5-11-26-10-4-6-20(26)27)24-16-18(19-8-7-17(2)29-19)25-12-14-28-15-13-25;/h7-8,18H,3-6,9-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 2.15, 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-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).