[2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H17NO5 — CID 2380390

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-19(14-5-3-2-4-6-14)17(20)12-24-18(21)13-7-8-15-16(11-13)23-10-9-22-15/h2-8,11H,9-10,12H2,1H3
InChIKeyAJPZJJBOISXYLJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.28
Rot. Bonds4

About [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2380390) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2380390
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-19(14-5-3-2-4-6-14)17(20)12-24-18(21)13-7-8-15-16(11-13)23-10-9-22-15/h2-8,11H,9-10,12H2,1H3
InChIKeyAJPZJJBOISXYLJ-UHFFFAOYSA-N
XLogP2.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-methylanilino)-2-oxoethyl] 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-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2380390) is [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is AJPZJJBOISXYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-19(14-5-3-2-4-6-14)17(20)12-24-18(21)13-7-8-15-16(11-13)23-10-9-22-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2380390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).