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

C20H19Cl2NO5 — CID 46670794

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(NC(=O)COC(=O)C1Oc2ccccc2OC1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO5/c1-11(13-7-8-14(21)15(22)9-13)23-18(24)10-26-20(25)19-12(2)27-16-5-3-4-6-17(16)28-19/h3-9,11-12,19H,10H2,1-2H3,(H,23,24)
InChIKeyXUSDYJQZQZWKCA-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.94
Rot. Bonds5

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

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 46670794) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID46670794
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(NC(=O)COC(=O)C1Oc2ccccc2OC1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO5/c1-11(13-7-8-14(21)15(22)9-13)23-18(24)10-26-20(25)19-12(2)27-16-5-3-4-6-17(16)28-19/h3-9,11-12,19H,10H2,1-2H3,(H,23,24)
InChIKeyXUSDYJQZQZWKCA-UHFFFAOYSA-N
XLogP3.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406836
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7957969
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
2-(2-aminoethoxy)-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 79473884
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861441
[2-(cyclopentylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 47015863
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 31395963
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785802
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 46670794) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(NC(=O)COC(=O)C1Oc2ccccc2OC1C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is XUSDYJQZQZWKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-11(13-7-8-14(21)15(22)9-13)23-18(24)10-26-20(25)19-12(2)27-16-5-3-4-6-17(16)28-19/h3-9,11-12,19H,10H2,1-2H3,(H,23,24).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 424.28 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 46670794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).