[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate

C21H21N3O3 — CID 40991554

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C21H21N3O3/c1-3-14-6-5-7-15(4-2)20(14)24-19(25)13-27-21(26)16-8-9-17-18(12-16)23-11-10-22-17/h5-12H,3-4,13H2,1-2H3,(H,24,25)
InChIKeyZDSWDOICHQORHW-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.55
Rot. Bonds6

About [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate (PubChem CID 40991554) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
PubChem CID40991554
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C21H21N3O3/c1-3-14-6-5-7-15(4-2)20(14)24-19(25)13-27-21(26)16-8-9-17-18(12-16)23-11-10-22-17/h5-12H,3-4,13H2,1-2H3,(H,24,25)
InChIKeyZDSWDOICHQORHW-UHFFFAOYSA-N
XLogP3.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677317
[2-(3-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676574
[2-(4-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677388
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4139968
(2-benzamido-2-oxoethyl) quinoxaline-6-carboxylate
CID 7676886
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677351
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796481
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate (CID 40991554) is [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2nccnc2c1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate?
The InChIKey is ZDSWDOICHQORHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-14-6-5-7-15(4-2)20(14)24-19(25)13-27-21(26)16-8-9-17-18(12-16)23-11-10-22-17/h5-12H,3-4,13H2,1-2H3,(H,24,25).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate is sourced from PubChem (CID 40991554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).