[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate

C19H17Cl2NO5 — CID 9203020

IUPAC[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-2-22(9-12-3-6-16-17(7-12)27-11-26-16)18(23)10-25-19(24)14-8-13(20)4-5-15(14)21/h3-8H,2,9-11H2,1H3
InChIKeyOKPUXPRZTOPRHT-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.93
Rot. Bonds6

About [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate (PubChem CID 9203020) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
PubChem CID9203020
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-2-22(9-12-3-6-16-17(7-12)27-11-26-16)18(23)10-25-19(24)14-8-13(20)4-5-15(14)21/h3-8H,2,9-11H2,1H3
InChIKeyOKPUXPRZTOPRHT-UHFFFAOYSA-N
XLogP3.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511688
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate?
The IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate (CID 9203020) is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate is CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate?
The InChIKey is OKPUXPRZTOPRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-2-22(9-12-3-6-16-17(7-12)27-11-26-16)18(23)10-25-19(24)14-8-13(20)4-5-15(14)21/h3-8H,2,9-11H2,1H3.
What are the key properties of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate?
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate has a molecular weight of 410.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 9203020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).