[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H17Cl2NO5 — CID 55317863

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(NC(=O)COC(=O)C1COc2ccccc2O1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-11(13-7-6-12(20)8-14(13)21)22-18(23)10-26-19(24)17-9-25-15-4-2-3-5-16(15)27-17/h2-8,11,17H,9-10H2,1H3,(H,22,23)
InChIKeyWJNQIBZUIALJDR-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.55
Rot. Bonds5

About [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 55317863) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID55317863
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(NC(=O)COC(=O)C1COc2ccccc2O1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-11(13-7-6-12(20)8-14(13)21)22-18(23)10-26-19(24)17-9-25-15-4-2-3-5-16(15)27-17/h2-8,11,17H,9-10H2,1H3,(H,22,23)
InChIKeyWJNQIBZUIALJDR-UHFFFAOYSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862192
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406976
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406977
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406836
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861441
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834173
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41167019

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 55317863) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(NC(=O)COC(=O)C1COc2ccccc2O1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WJNQIBZUIALJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-11(13-7-6-12(20)8-14(13)21)22-18(23)10-26-19(24)17-9-25-15-4-2-3-5-16(15)27-17/h2-8,11,17H,9-10H2,1H3,(H,22,23).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 410.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 55317863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).