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

C20H31FIN3O4 — CID 111746380

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

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746380) has the molecular formula C20H31FIN3O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111746380
• Molecular Formula: C20H31FIN3O4
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C20H30FN3O4.HI/c1-22-20(24-6-4-15(11-24)12-26-8-7-25-2)23-5-3-16-9-18(21)10-17-13-27-14-28-19(16)17;/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,23);1H
• InChIKey: OKNTTZIGMSGRPU-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 64.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
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 N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111746380) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCC(COCCOC)C1.I.

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

The InChIKey is OKNTTZIGMSGRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4.HI/c1-22-20(24-6-4-15(11-24)12-26-8-7-25-2)23-5-3-16-9-18(21)10-17-13-27-14-28-19(16)17;/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,23);1H.

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

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).