[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C18H16ClNO5 — CID 40767233

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H16ClNO5/c1-2-20(13-6-4-3-5-7-13)16(21)10-23-18(22)12-8-14(19)17-15(9-12)24-11-25-17/h3-9H,2,10-11H2,1H3
InChIKeyTVZXAYFHMKNEIG-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.28
Rot. Bonds5

About [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 40767233) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID40767233
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H16ClNO5/c1-2-20(13-6-4-3-5-7-13)16(21)10-23-18(22)12-8-14(19)17-15(9-12)24-11-25-17/h3-9H,2,10-11H2,1H3
InChIKeyTVZXAYFHMKNEIG-UHFFFAOYSA-N
XLogP3.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 26966135
[2-(N-ethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507754
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825641
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 51198670
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567777
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567769
7-chloro-N'-methyl-N'-phenyl-1,3-benzodioxole-5-carbohydrazide
CID 9480093

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 40767233) is [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is CCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is TVZXAYFHMKNEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-2-20(13-6-4-3-5-7-13)16(21)10-23-18(22)12-8-14(19)17-15(9-12)24-11-25-17/h3-9H,2,10-11H2,1H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 361.78 g/mol, XLogP of 3.28, 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] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 40767233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).