2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide

C20H22N4O5 — CID 7112179

IUPAC2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O5/c1-4-29-13-5-6-14(18(9-13)24(27)28)22-19(25)10-17-20(26)23-16-8-12(3)11(2)7-15(16)21-17/h5-9,17,21H,4,10H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyHUCRAAIIVOHMPA-KRWDZBQOSA-N
MW398.42 g/mol
LogP3.37
Rot. Bonds6

About 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide

2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide (PubChem CID 7112179) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
PubChem CID7112179
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O5/c1-4-29-13-5-6-14(18(9-13)24(27)28)22-19(25)10-17-20(26)23-16-8-12(3)11(2)7-15(16)21-17/h5-9,17,21H,4,10H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyHUCRAAIIVOHMPA-KRWDZBQOSA-N
XLogP3.37
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 2897802
N-(2,5-dimethoxyphenyl)-2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 2140715
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide
CID 7454627
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 7157816
N-(4-acetamidophenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 2946822
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(2-fluorophenyl)acetamide
CID 776317

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide (CID 7112179) is 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide is CCOc1ccc(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
The InChIKey is HUCRAAIIVOHMPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-29-13-5-6-14(18(9-13)24(27)28)22-19(25)10-17-20(26)23-16-8-12(3)11(2)7-15(16)21-17/h5-9,17,21H,4,10H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide?
2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide has a molecular weight of 398.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 7112179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).