[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C21H20BrN3O3 — CID 55391734

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)cc2nc1C
InChIInChI=1S/C21H20BrN3O3/c1-12-13(2)24-19-10-16(6-9-18(19)23-12)21(27)28-11-20(26)25-14(3)15-4-7-17(22)8-5-15/h4-10,14H,11H2,1-3H3,(H,25,26)
InChIKeyCZPSLFWAIVKSLE-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.04
Rot. Bonds5

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 55391734) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID55391734
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)cc2nc1C
InChIInChI=1S/C21H20BrN3O3/c1-12-13(2)24-19-10-16(6-9-18(19)23-12)21(27)28-11-20(26)25-14(3)15-4-7-17(22)8-5-15/h4-10,14H,11H2,1-3H3,(H,25,26)
InChIKeyCZPSLFWAIVKSLE-UHFFFAOYSA-N
XLogP4.04
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717059
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628410
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628323
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010009
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55471512
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646103
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8969695

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 55391734) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)cc2nc1C.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is CZPSLFWAIVKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-12-13(2)24-19-10-16(6-9-18(19)23-12)21(27)28-11-20(26)25-14(3)15-4-7-17(22)8-5-15/h4-10,14H,11H2,1-3H3,(H,25,26).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 55391734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).