N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride

C₁₂H₁₇ClN₂O₄ — CID 119735550

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride (PubChem CID 119735550) has the molecular formula C₁₂H₁₇ClN₂O₄ and a molecular weight of 288.73 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
• PubChem CID: 119735550
• Molecular Formula: C₁₂H₁₇ClN₂O₄
• Molecular Weight: 288.73 g/mol
• Exact Mass: 288.09
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
• SMILES: CNCC(=O)NCCOc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C12H16N2O4.ClH/c1-13-7-12(15)14-4-5-16-9-2-3-10-11(6-9)18-8-17-10;/h2-3,6,13H,4-5,7-8H2,1H3,(H,14,15);1H
• InChIKey: PYOCBUAPBUHSPQ-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.73
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride (CID 119735550) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride is CNCC(=O)NCCOc1ccc2c(c1)OCO2.Cl.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?

The InChIKey is PYOCBUAPBUHSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c1-13-7-12(15)14-4-5-16-9-2-3-10-11(6-9)18-8-17-10;/h2-3,6,13H,4-5,7-8H2,1H3,(H,14,15);1H.

What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride is sourced from PubChem (CID 119735550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119735550 — identifiers, structure, computed properties (public domain)

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