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

C19H28FIN4O2 — CID 119150322

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

1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide (PubChem CID 119150322) has the molecular formula C19H28FIN4O2 and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119150322
• Molecular Formula: C19H28FIN4O2
• Molecular Weight: 490.36 g/mol
• Exact Mass: 490.12
• IUPAC Name: 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)cc2c1OCOC2)NC1CCN(C2CC2)C1.I
• InChI: InChI=1S/C19H27FN4O2.HI/c1-2-21-19(23-16-5-6-24(10-16)17-3-4-17)22-9-13-7-15(20)8-14-11-25-12-26-18(13)14;/h7-8,16-17H,2-6,9-12H2,1H3,(H2,21,22,23);1H
• InChIKey: KGDYBUWRLOWLEO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	2.60
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-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide (CID 119150322) is 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)cc2c1OCOC2)NC1CCN(C2CC2)C1.I.

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

The InChIKey is KGDYBUWRLOWLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2.HI/c1-2-21-19(23-16-5-6-24(10-16)17-3-4-17)22-9-13-7-15(20)8-14-11-25-12-26-18(13)14;/h7-8,16-17H,2-6,9-12H2,1H3,(H2,21,22,23);1H.

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

1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119150322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).