[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H19NO5 — CID 2356972

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-18(20-9-8-14-4-2-1-3-5-14)13-25-19(22)15-6-7-16-17(12-15)24-11-10-23-16/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyRRWHQPHUNIVKCP-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.97
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2356972) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2356972
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-18(20-9-8-14-4-2-1-3-5-14)13-25-19(22)15-6-7-16-17(12-15)24-11-10-23-16/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyRRWHQPHUNIVKCP-UHFFFAOYSA-N
XLogP1.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2356972) is [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is RRWHQPHUNIVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-18(20-9-8-14-4-2-1-3-5-14)13-25-19(22)15-6-7-16-17(12-15)24-11-10-23-16/h1-7,12H,8-11,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2356972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).