1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide

C21H36FIN4O2 — CID 111691157

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111691157) has the molecular formula C21H36FIN4O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111691157
• Molecular Formula: C21H36FIN4O2
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCCc1cc(F)cc2c1OCOC2.I
• InChI: InChI=1S/C21H35FN4O2.HI/c1-15(2)26(16(3)4)10-6-8-24-21(23-5)25-9-7-17-11-19(22)12-18-13-27-14-28-20(17)18;/h11-12,15-16H,6-10,13-14H2,1-5H3,(H2,23,24,25);1H
• InChIKey: QWHXXJGDYQFGSL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	3.53
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 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111691157) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCCc1cc(F)cc2c1OCOC2.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is QWHXXJGDYQFGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O2.HI/c1-15(2)26(16(3)4)10-6-8-24-21(23-5)25-9-7-17-11-19(22)12-18-13-27-14-28-20(17)18;/h11-12,15-16H,6-10,13-14H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).