2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C20H24FIN4O3 — CID 111379924

About 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111379924) has the molecular formula C20H24FIN4O3 and a molecular weight of 514.34 g/mol. Its IUPAC name is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111379924
• Molecular Formula: C20H24FIN4O3
• Molecular Weight: 514.34 g/mol
• Exact Mass: 514.09
• IUPAC Name: 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1cccc(F)c1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C20H23FN4O3.HI/c1-2-22-20(24-12-19(26)25-16-5-3-4-15(21)11-16)23-9-8-14-6-7-17-18(10-14)28-13-27-17;/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: HLOMROWSOBJDOO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.34
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
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 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111379924) is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?

The InChIKey is HLOMROWSOBJDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.HI/c1-2-22-20(24-12-19(26)25-16-5-3-4-15(21)11-16)23-9-8-14-6-7-17-18(10-14)28-13-27-17;/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,25,26)(H2,22,23,24);1H.

What are the key properties of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 514.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111379924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).