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

C20H20ClNO6 — CID 8847613

IUPAC[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H20ClNO6/c1-3-22(10-13-4-6-17-18(8-13)28-12-27-17)19(23)11-26-20(24)15-9-14(21)5-7-16(15)25-2/h4-9H,3,10-12H2,1-2H3
InChIKeyXZVQPAMZRVPAOG-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.28
Rot. Bonds7

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

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 8847613) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID8847613
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H20ClNO6/c1-3-22(10-13-4-6-17-18(8-13)28-12-27-17)19(23)11-26-20(24)15-9-14(21)5-7-16(15)25-2/h4-9H,3,10-12H2,1-2H3
InChIKeyXZVQPAMZRVPAOG-UHFFFAOYSA-N
XLogP3.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203020
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511688
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113163301

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 8847613) is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is XZVQPAMZRVPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-3-22(10-13-4-6-17-18(8-13)28-12-27-17)19(23)11-26-20(24)15-9-14(21)5-7-16(15)25-2/h4-9H,3,10-12H2,1-2H3.
What are the key properties of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 405.83 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 8847613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).