[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate

C20H17ClN2O5 — CID 2676008

IUPAC[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17ClN2O5/c21-15-4-2-14(3-5-15)20(25)28-13-19(24)23(9-1-8-22)16-6-7-17-18(12-16)27-11-10-26-17/h2-7,12H,1,9-11,13H2
InChIKeyLXGJNCKUWPGPFY-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.21
Rot. Bonds6

About [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate (PubChem CID 2676008) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
PubChem CID2676008
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17ClN2O5/c21-15-4-2-14(3-5-15)20(25)28-13-19(24)23(9-1-8-22)16-6-7-17-18(12-16)27-11-10-26-17/h2-7,12H,1,9-11,13H2
InChIKeyLXGJNCKUWPGPFY-UHFFFAOYSA-N
XLogP3.21
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate with MolForge

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Related Compounds

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7432989
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46646712

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate (CID 2676008) is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate is N#CCCN(C(=O)COC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is LXGJNCKUWPGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c21-15-4-2-14(3-5-15)20(25)28-13-19(24)23(9-1-8-22)16-6-7-17-18(12-16)27-11-10-26-17/h2-7,12H,1,9-11,13H2.
What are the key properties of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 400.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 2676008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).