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

C19H22ClFIN3O2 — CID 119130526

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

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide (PubChem CID 119130526) has the molecular formula C19H22ClFIN3O2 and a molecular weight of 505.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119130526
• Molecular Formula: C19H22ClFIN3O2
• Molecular Weight: 505.76 g/mol
• Exact Mass: 505.04
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)cc2c1OCOC2)NCc1ccccc1Cl.I
• InChI: InChI=1S/C19H21ClFN3O2.HI/c1-2-22-19(23-9-13-5-3-4-6-17(13)20)24-10-14-7-16(21)8-15-11-25-12-26-18(14)15;/h3-8H,2,9-12H2,1H3,(H2,22,23,24);1H
• InChIKey: GKFFZSWPXQAUAY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide (CID 119130526) is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)cc2c1OCOC2)NCc1ccccc1Cl.I.

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

The InChIKey is GKFFZSWPXQAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2.HI/c1-2-22-19(23-9-13-5-3-4-6-17(13)20)24-10-14-7-16(21)8-15-11-25-12-26-18(14)15;/h3-8H,2,9-12H2,1H3,(H2,22,23,24);1H.

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

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.76 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119130526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).