[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C16H15BrN2O4 — CID 2616323

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O4/c1-2-22-14-6-4-3-5-13(14)19-15(20)10-23-16(21)11-7-12(17)9-18-8-11/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyOMFURAAMDFGDJS-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.04
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2616323) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2616323
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O4/c1-2-22-14-6-4-3-5-13(14)19-15(20)10-23-16(21)11-7-12(17)9-18-8-11/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyOMFURAAMDFGDJS-UHFFFAOYSA-N
XLogP3.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387802
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616368
[2-(2-ethoxyanilino)-2-oxoethyl] thiophene-3-carboxylate
CID 17423219
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507923
[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987517
5-bromo-N'-[2-(2-ethoxyphenoxy)acetyl]pyridine-3-carbohydrazide
CID 18159243
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2616323) is [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is CCOc1ccccc1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is OMFURAAMDFGDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-2-22-14-6-4-3-5-13(14)19-15(20)10-23-16(21)11-7-12(17)9-18-8-11/h3-9H,2,10H2,1H3,(H,19,20).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 379.21 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2616323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).