N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H32FIN4O3 — CID 111728356

About N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111728356) has the molecular formula C21H32FIN4O3 and a molecular weight of 534.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111728356
• Molecular Formula: C21H32FIN4O3
• Molecular Weight: 534.41 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCC(N2CCOCC2)C1.I
• InChI: InChI=1S/C21H31FN4O3.HI/c1-2-23-21(26-6-4-19(13-26)25-7-9-27-10-8-25)24-5-3-16-11-18(22)12-17-14-28-15-29-20(16)17;/h11-12,19H,2-10,13-15H2,1H3,(H,23,24);1H
• InChIKey: QIRYYQAKIRTIDX-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 58.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111728356) is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCC(N2CCOCC2)C1.I.

What is the InChIKey of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is QIRYYQAKIRTIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3.HI/c1-2-23-21(26-6-4-19(13-26)25-7-9-27-10-8-25)24-5-3-16-11-18(22)12-17-14-28-15-29-20(16)17;/h11-12,19H,2-10,13-15H2,1H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 534.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111728356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).