[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C20H23BrN2O3 — CID 7993163

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C20H23BrN2O3/c1-12(2)16-6-5-7-17(13(3)4)19(16)23-18(24)11-26-20(25)14-8-15(21)10-22-9-14/h5-10,12-13H,11H2,1-4H3,(H,23,24)
InChIKeyNNVJKZYZKOSNOV-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.89
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 7993163) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID7993163
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C20H23BrN2O3/c1-12(2)16-6-5-7-17(13(3)4)19(16)23-18(24)11-26-20(25)14-8-15(21)10-22-9-14/h5-10,12-13H,11H2,1-4H3,(H,23,24)
InChIKeyNNVJKZYZKOSNOV-UHFFFAOYSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 40823928
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2689622
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16522916
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573841
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 7993163) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is NNVJKZYZKOSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-12(2)16-6-5-7-17(13(3)4)19(16)23-18(24)11-26-20(25)14-8-15(21)10-22-9-14/h5-10,12-13H,11H2,1-4H3,(H,23,24).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 7993163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).