1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C20H32FIN4O2 — CID 111019626

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111019626) has the molecular formula C20H32FIN4O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111019626
• Molecular Formula: C20H32FIN4O2
• Molecular Weight: 506.40 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/C)NCCc2cc(F)cc3c2OCOC3)CC1.I
• InChI: InChI=1S/C20H31FN4O2.HI/c1-3-8-25-9-5-18(6-10-25)24-20(22-2)23-7-4-15-11-17(21)12-16-13-26-14-27-19(15)16;/h11-12,18H,3-10,13-14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: NUPWALDPUBRQAL-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111019626) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCc2cc(F)cc3c2OCOC3)CC1.I.

What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is NUPWALDPUBRQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2.HI/c1-3-8-25-9-5-18(6-10-25)24-20(22-2)23-7-4-15-11-17(21)12-16-13-26-14-27-19(15)16;/h11-12,18H,3-10,13-14H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111019626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).