5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H21N3O4 — CID 168540653

IUPAC5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=NNc1ccccc1)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H21N3O4/c1-14(23-24-15-9-5-4-6-10-15)16-11-7-8-12-18(16)22-13-17-19(25)27-21(2,3)28-20(17)26/h4-13,22,24H,1-3H3
InChIKeyQTSYRMMFMOXTGH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.65
Rot. Bonds5

About 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540653) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540653
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=NNc1ccccc1)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H21N3O4/c1-14(23-24-15-9-5-4-6-10-15)16-11-7-8-12-18(16)22-13-17-19(25)27-21(2,3)28-20(17)26/h4-13,22,24H,1-3H3
InChIKeyQTSYRMMFMOXTGH-UHFFFAOYSA-N
XLogP3.65
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-methoxyethyl)benzamide
CID 17150424
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540530
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylbenzamide
CID 168537335
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003
5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540653) is 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=NNc1ccccc1)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QTSYRMMFMOXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(23-24-15-9-5-4-6-10-15)16-11-7-8-12-18(16)22-13-17-19(25)27-21(2,3)28-20(17)26/h4-13,22,24H,1-3H3.
What are the key properties of 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 379.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).