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

C20H21BrN2O4 — CID 55379961

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
SMILESCc1cc(NC(=O)COC(=O)CC(C)NC(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C20H21BrN2O4/c1-13-10-16(8-9-17(13)21)23-18(24)12-27-19(25)11-14(2)22-20(26)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyUPNBOSDUUWGLIF-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.45
Rot. Bonds7

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

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate (PubChem CID 55379961) 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] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
PubChem CID55379961
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
SMILESCc1cc(NC(=O)COC(=O)CC(C)NC(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C20H21BrN2O4/c1-13-10-16(8-9-17(13)21)23-18(24)12-27-19(25)11-14(2)22-20(26)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyUPNBOSDUUWGLIF-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
CID 55379808
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
2-oxopropyl 3-benzamidobutanoate
CID 46819800
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
ethyl 3-(3-benzamidobutanoylamino)benzoate
CID 46612606
methyl 3-benzamidobutanoate
CID 10857046
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 42963634
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3287934

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate (CID 55379961) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate is Cc1cc(NC(=O)COC(=O)CC(C)NC(=O)c2ccccc2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate?
The InChIKey is UPNBOSDUUWGLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13-10-16(8-9-17(13)21)23-18(24)12-27-19(25)11-14(2)22-20(26)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate has a molecular weight of 433.30 g/mol, XLogP of 3.45, 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] 3-benzamidobutanoate is sourced from PubChem (CID 55379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).