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

C20H33FIN3O3 — CID 111238900

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

2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide (PubChem CID 111238900) has the molecular formula C20H33FIN3O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111238900
• Molecular Formula: C20H33FIN3O3
• Molecular Weight: 509.40 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
• SMILES: CCCCOCCC/N=C(\NCC)NCCc1cc(F)cc2c1OCOC2.I
• InChI: InChI=1S/C20H32FN3O3.HI/c1-3-5-10-25-11-6-8-23-20(22-4-2)24-9-7-16-12-18(21)13-17-14-26-15-27-19(16)17;/h12-13H,3-11,14-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: MRQMIDIEATWFFH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide (CID 111238900) is 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide is CCCCOCCC/N=C(\NCC)NCCc1cc(F)cc2c1OCOC2.I.

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

The InChIKey is MRQMIDIEATWFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3.HI/c1-3-5-10-25-11-6-8-23-20(22-4-2)24-9-7-16-12-18(21)13-17-14-26-15-27-19(16)17;/h12-13H,3-11,14-15H2,1-2H3,(H2,22,23,24);1H.

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

2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide has a molecular weight of 509.40 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111238900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).