[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C14H15ClN2O6 — CID 8567838

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H15ClN2O6/c1-17(2)12(19)5-16-11(18)6-21-14(20)8-3-9(15)13-10(4-8)22-7-23-13/h3-4H,5-7H2,1-2H3,(H,16,18)
InChIKeyTUYKKKXIYARRBY-UHFFFAOYSA-N
MW342.74 g/mol
LogP0.43
Rot. Bonds5

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

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8567838) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8567838
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H15ClN2O6/c1-17(2)12(19)5-16-11(18)6-21-14(20)8-3-9(15)13-10(4-8)22-7-23-13/h3-4H,5-7H2,1-2H3,(H,16,18)
InChIKeyTUYKKKXIYARRBY-UHFFFAOYSA-N
XLogP0.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567826
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567777
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567769
[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767248
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203065

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8567838) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is CN(C)C(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is TUYKKKXIYARRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O6/c1-17(2)12(19)5-16-11(18)6-21-14(20)8-3-9(15)13-10(4-8)22-7-23-13/h3-4H,5-7H2,1-2H3,(H,16,18).
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 342.74 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8567838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).