5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H15N3O4 — CID 168537776

IUPAC5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3cnc[nH]3)c2)C(=O)O1
InChIInChI=1S/C16H15N3O4/c1-16(2)22-14(20)12(15(21)23-16)7-18-11-5-3-4-10(6-11)13-8-17-9-19-13/h3-9,18H,1-2H3,(H,17,19)
InChIKeyPYOPYFBNROKTOE-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.21
Rot. Bonds3

About 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537776) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537776
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3cnc[nH]3)c2)C(=O)O1
InChIInChI=1S/C16H15N3O4/c1-16(2)22-14(20)12(15(21)23-16)7-18-11-5-3-4-10(6-11)13-8-17-9-19-13/h3-9,18H,1-2H3,(H,17,19)
InChIKeyPYOPYFBNROKTOE-UHFFFAOYSA-N
XLogP2.21
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537558
2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539982
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
N-[3-(1H-imidazol-5-yl)phenyl]-3,3-dimethylbutanamide
CID 110668596
2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536609
3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide
CID 168538478
7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168539593

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537776) is 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(-c3cnc[nH]3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PYOPYFBNROKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-16(2)22-14(20)12(15(21)23-16)7-18-11-5-3-4-10(6-11)13-8-17-9-19-13/h3-9,18H,1-2H3,(H,17,19).
What are the key properties of 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 313.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).