3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one

C23H18N4O3 — CID 135545421

IUPAC3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCOc1ccc(N/N=C(/C(=O)c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C23H18N4O3/c1-30-17-13-11-16(12-14-17)26-27-20(22(28)15-7-3-2-4-8-15)21-23(29)25-19-10-6-5-9-18(19)24-21/h2-14,26H,1H3,(H,25,29)/b27-20+
InChIKeyDYWFDVPMIIQQEM-NHFJDJAPSA-N
MW398.42 g/mol
LogP3.63
Rot. Bonds6

About 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one

3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 135545421) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID135545421
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCOc1ccc(N/N=C(/C(=O)c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C23H18N4O3/c1-30-17-13-11-16(12-14-17)26-27-20(22(28)15-7-3-2-4-8-15)21-23(29)25-19-10-6-5-9-18(19)24-21/h2-14,26H,1H3,(H,25,29)/b27-20+
InChIKeyDYWFDVPMIIQQEM-NHFJDJAPSA-N
XLogP3.63
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-N-anilino-C-(4-methoxybenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 135423303
3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 171981705
3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one
CID 135497109
3-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
CID 92929852
N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
CID 135921055
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxo-4H-quinoxaline-2-carboxamide
CID 90481653
(2Z)-2-(3-oxo-4H-quinoxalin-2-yl)-2-(phenylhydrazinylidene)acetaldehyde
CID 135548597
2-[(4-fluorophenyl)hydrazinylidene]-2-(3-oxo-4H-quinoxalin-2-yl)acetaldehyde
CID 3568770
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
(2Z)-2-(1H-benzimidazol-2-yl)-1-(4-methoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]hydrazinylidene]ethanone
CID 135691045
N-[(E)-[2-(1H-benzimidazol-2-yl)-1-(4-methoxyphenyl)ethylidene]amino]aniline
CID 6520440
3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 3713737

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one (CID 135545421) is 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one is COc1ccc(N/N=C(/C(=O)c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is DYWFDVPMIIQQEM-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-30-17-13-11-16(12-14-17)26-27-20(22(28)15-7-3-2-4-8-15)21-23(29)25-19-10-6-5-9-18(19)24-21/h2-14,26H,1H3,(H,25,29)/b27-20+.
What are the key properties of 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one?
3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135545421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).