[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate

C18H15Cl2NO5 — CID 16523264

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC(NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15Cl2NO5/c1-10(11-2-3-15-16(6-11)26-9-25-15)21-17(22)8-24-18(23)12-4-13(19)7-14(20)5-12/h2-7,10H,8-9H2,1H3,(H,21,22)
InChIKeyYNJMNQAAZBEYCZ-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.76
Rot. Bonds5

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 16523264) has the molecular formula C18H15Cl2NO5 and a molecular weight of 396.23 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID16523264
Molecular FormulaC18H15Cl2NO5
Molecular Weight396.23 g/mol
Exact Mass395.03
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC(NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15Cl2NO5/c1-10(11-2-3-15-16(6-11)26-9-25-15)21-17(22)8-24-18(23)12-4-13(19)7-14(20)5-12/h2-7,10H,8-9H2,1H3,(H,21,22)
InChIKeyYNJMNQAAZBEYCZ-UHFFFAOYSA-N
XLogP3.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555797
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate (CID 16523264) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate is CC(NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is YNJMNQAAZBEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO5/c1-10(11-2-3-15-16(6-11)26-9-25-15)21-17(22)8-24-18(23)12-4-13(19)7-14(20)5-12/h2-7,10H,8-9H2,1H3,(H,21,22).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 396.23 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 16523264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).