[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C22H18Br2N2O3 — CID 23913819

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1Br
InChIInChI=1S/C22H18Br2N2O3/c23-13-9-10-19(16(24)11-13)26-20(27)12-29-22(28)21-14-5-1-3-7-17(14)25-18-8-4-2-6-15(18)21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,26,27)
InChIKeyGETOUTRJCYXOOU-UHFFFAOYSA-N
MW518.21 g/mol
LogP5.43
Rot. Bonds4

About [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23913819) has the molecular formula C22H18Br2N2O3 and a molecular weight of 518.21 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23913819
Molecular FormulaC22H18Br2N2O3
Molecular Weight518.21 g/mol
Exact Mass515.97
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1Br
InChIInChI=1S/C22H18Br2N2O3/c23-13-9-10-19(16(24)11-13)26-20(27)12-29-22(28)21-14-5-1-3-7-17(14)25-18-8-4-2-6-15(18)21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,26,27)
InChIKeyGETOUTRJCYXOOU-UHFFFAOYSA-N
XLogP5.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.21
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23857980
N-(2,4-dibromophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 21203854
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23884896
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969696
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829659
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23969689
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23913819) is [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1Br.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is GETOUTRJCYXOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O3/c23-13-9-10-19(16(24)11-13)26-20(27)12-29-22(28)21-14-5-1-3-7-17(14)25-18-8-4-2-6-15(18)21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,26,27).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 518.21 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23913819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).