[2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H17NO5 — CID 2343006

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-2-19(14-6-4-3-5-7-14)17(20)11-22-18(21)13-8-9-15-16(10-13)24-12-23-15/h3-10H,2,11-12H2,1H3
InChIKeyDTVUFNYHPSHDIT-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.63
Rot. Bonds5

About [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2343006) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2343006
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-2-19(14-6-4-3-5-7-14)17(20)11-22-18(21)13-8-9-15-16(10-13)24-12-23-15/h3-10H,2,11-12H2,1H3
InChIKeyDTVUFNYHPSHDIT-UHFFFAOYSA-N
XLogP2.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2343006) is [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DTVUFNYHPSHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-19(14-6-4-3-5-7-14)17(20)11-22-18(21)13-8-9-15-16(10-13)24-12-23-15/h3-10H,2,11-12H2,1H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2343006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).