[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

C21H23ClN2O5 — CID 8847610

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H23ClN2O5/c1-13-6-5-7-14(2)20(13)23-18(25)11-24(3)19(26)12-29-21(27)16-10-15(22)8-9-17(16)28-4/h5-10H,11-12H2,1-4H3,(H,23,25)
InChIKeyUMSIQCNLSVSINB-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.22
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 8847610) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID8847610
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H23ClN2O5/c1-13-6-5-7-14(2)20(13)23-18(25)11-24(3)19(26)12-29-21(27)16-10-15(22)8-9-17(16)28-4/h5-10H,11-12H2,1-4H3,(H,23,25)
InChIKeyUMSIQCNLSVSINB-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342217
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289378
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198407
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570490
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 9014966

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 8847610) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is UMSIQCNLSVSINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13-6-5-7-14(2)20(13)23-18(25)11-24(3)19(26)12-29-21(27)16-10-15(22)8-9-17(16)28-4/h5-10H,11-12H2,1-4H3,(H,23,25).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 418.88 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 8847610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).