[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C16H15BrN2O3 — CID 2606025

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c1-10-4-3-5-11(2)15(10)19-14(20)9-22-16(21)12-6-13(17)8-18-7-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyWSGMIFJHOZAZMG-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.26
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2606025) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2606025
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c1-10-4-3-5-11(2)15(10)19-14(20)9-22-16(21)12-6-13(17)8-18-7-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyWSGMIFJHOZAZMG-UHFFFAOYSA-N
XLogP3.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 55417430
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 23991303
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2606025) is [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is WSGMIFJHOZAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-4-3-5-11(2)15(10)19-14(20)9-22-16(21)12-6-13(17)8-18-7-12/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 363.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2606025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).