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

C17H24F3IN4O3 — CID 111501488

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

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111501488) has the molecular formula C17H24F3IN4O3 and a molecular weight of 516.30 g/mol. Its IUPAC name is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
• PubChem CID: 111501488
• Molecular Formula: C17H24F3IN4O3
• Molecular Weight: 516.30 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C17H23F3N4O3.HI/c1-3-21-16(23-9-15(25)24(2)10-17(18,19)20)22-7-6-12-4-5-13-14(8-12)27-11-26-13;/h4-5,8H,3,6-7,9-11H2,1-2H3,(H2,21,22,23);1H
• InChIKey: OHBSKRMVSYQVLA-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.30
LogP ≤ 5	2.15
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 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111501488) is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

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

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

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

The InChIKey is OHBSKRMVSYQVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3.HI/c1-3-21-16(23-9-15(25)24(2)10-17(18,19)20)22-7-6-12-4-5-13-14(8-12)27-11-26-13;/h4-5,8H,3,6-7,9-11H2,1-2H3,(H2,21,22,23);1H.

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

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 516.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 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-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111501488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).