ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate

C21H23N3O4 — CID 2912586

IUPACethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-4-28-21(27)14-5-7-15(8-6-14)22-19(25)11-18-20(26)24-17-10-13(3)12(2)9-16(17)23-18/h5-10,18,23H,4,11H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyJUQSCOYTZPHGHL-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.24
Rot. Bonds5

About ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate (PubChem CID 2912586) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
PubChem CID2912586
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-4-28-21(27)14-5-7-15(8-6-14)22-19(25)11-18-20(26)24-17-10-13(3)12(2)9-16(17)23-18/h5-10,18,23H,4,11H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyJUQSCOYTZPHGHL-UHFFFAOYSA-N
XLogP3.24
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate (CID 2912586) is ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate?
The InChIKey is JUQSCOYTZPHGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-28-21(27)14-5-7-15(8-6-14)22-19(25)11-18-20(26)24-17-10-13(3)12(2)9-16(17)23-18/h5-10,18,23H,4,11H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2912586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).