[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate

C22H19BrN2O3 — CID 3287934

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrN2O3/c1-15-13-17(11-12-19(15)23)25-21(26)14-28-22(27)18-9-5-6-10-20(18)24-16-7-3-2-4-8-16/h2-13,24H,14H2,1H3,(H,25,26)
InChIKeyHGZQPXYTKZKEAH-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.30
Rot. Bonds6

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate (PubChem CID 3287934) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
PubChem CID3287934
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrN2O3/c1-15-13-17(11-12-19(15)23)25-21(26)14-28-22(27)18-9-5-6-10-20(18)24-16-7-3-2-4-8-16/h2-13,24H,14H2,1H3,(H,25,26)
InChIKeyHGZQPXYTKZKEAH-UHFFFAOYSA-N
XLogP5.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3694895
ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
CID 109010868
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752549
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-oxo-2-(pyridin-2-ylamino)ethyl] 2-anilinobenzoate
CID 4063744

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate (CID 3287934) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate?
The InChIKey is HGZQPXYTKZKEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-15-13-17(11-12-19(15)23)25-21(26)14-28-22(27)18-9-5-6-10-20(18)24-16-7-3-2-4-8-16/h2-13,24H,14H2,1H3,(H,25,26).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate has a molecular weight of 439.31 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate is sourced from PubChem (CID 3287934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).