[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C22H20Br2N2O3 — CID 23933540

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c1C
InChIInChI=1S/C22H20Br2N2O3/c1-4-17-13(3)20(14-7-5-6-8-18(14)25-17)22(28)29-11-19(27)26-21-15(23)9-12(2)10-16(21)24/h5-10H,4,11H2,1-3H3,(H,26,27)
InChIKeyCRKAORURLINOAP-UHFFFAOYSA-N
MW520.22 g/mol
LogP5.73
Rot. Bonds5

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 23933540) has the molecular formula C22H20Br2N2O3 and a molecular weight of 520.22 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID23933540
Molecular FormulaC22H20Br2N2O3
Molecular Weight520.22 g/mol
Exact Mass517.98
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c1C
InChIInChI=1S/C22H20Br2N2O3/c1-4-17-13(3)20(14-7-5-6-8-18(14)25-17)22(28)29-11-19(27)26-21-15(23)9-12(2)10-16(21)24/h5-10H,4,11H2,1-3H3,(H,26,27)
InChIKeyCRKAORURLINOAP-UHFFFAOYSA-N
XLogP5.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.22
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2091899
[2-oxo-2-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2457377
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847154
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2428274
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8940274
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592750
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
[2-(butylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 26830937
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2553438
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847173

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 23933540) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c1C.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is CRKAORURLINOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O3/c1-4-17-13(3)20(14-7-5-6-8-18(14)25-17)22(28)29-11-19(27)26-21-15(23)9-12(2)10-16(21)24/h5-10H,4,11H2,1-3H3,(H,26,27).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 520.22 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 23933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).