[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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Related Compounds

N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
Ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 670756
2-Oxo-2-(phenylamino)ethyl 1,3-benzodioxole-5-carboxylate
CID 2369043
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370532
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556882
2-[(4-Ethoxyphenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2556986
[2-(4-Fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580276
[2-Oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 4042310
N-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide
CID 3240584
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-dimethylaminophenyl)prop-2-en-1-one
CID 6211243
1,3-Benzodioxol-5-yl(4-phenylpiperazin-1-yl)methanone
CID 660185
3-(3-Benzo[1,3]dioxol-5-yl-acryloylamino)-benzoic acid ethyl ester
CID 692729

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).