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

C20H21BrN2O4 — CID 17258289

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H21BrN2O4/c1-13-3-5-15(6-4-13)22-18(24)9-10-20(26)27-12-19(25)23-16-7-8-17(21)14(2)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGPSNHURHKWBIKR-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.97
Rot. Bonds7

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

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate (PubChem CID 17258289) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
PubChem CID17258289
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H21BrN2O4/c1-13-3-5-15(6-4-13)22-18(24)9-10-20(26)27-12-19(25)23-16-7-8-17(21)14(2)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGPSNHURHKWBIKR-UHFFFAOYSA-N
XLogP3.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261560
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2334921
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
N-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678339

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate (CID 17258289) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
The InChIKey is GPSNHURHKWBIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13-3-5-15(6-4-13)22-18(24)9-10-20(26)27-12-19(25)23-16-7-8-17(21)14(2)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate has a molecular weight of 433.30 g/mol, XLogP of 3.97, 7 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] 4-(4-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 17258289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).