[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate

C21H23NO5 — CID 16596155

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 16596155) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
• PubChem CID: 16596155
• Molecular Formula: C21H23NO5
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.16
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
• SMILES: Cc1ccc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)c(C)c1
• InChI: InChI=1S/C21H23NO5/c1-14-3-5-17(15(2)11-14)21(24)27-13-20(23)22-8-7-16-4-6-18-19(12-16)26-10-9-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,23)
• InChIKey: SNANFHXVNORNDO-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate (CID 16596155) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)c(C)c1.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate?

The InChIKey is SNANFHXVNORNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-3-5-17(15(2)11-14)21(24)27-13-20(23)22-8-7-16-4-6-18-19(12-16)26-10-9-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,23).

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate?

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 369.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 16596155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).