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

C16H17N3O4 — CID 168537558

IUPAC5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(C3=NCCN3)c2)C(=O)O1
InChIInChI=1S/C16H17N3O4/c1-16(2)22-14(20)12(15(21)23-16)9-19-11-5-3-4-10(8-11)13-17-6-7-18-13/h3-5,8-9,19H,6-7H2,1-2H3,(H,17,18)
InChIKeyUNOWZNJJFDAXHQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.17
Rot. Bonds3

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

5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537558) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537558
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(C3=NCCN3)c2)C(=O)O1
InChIInChI=1S/C16H17N3O4/c1-16(2)22-14(20)12(15(21)23-16)9-19-11-5-3-4-10(8-11)13-17-6-7-18-13/h3-5,8-9,19H,6-7H2,1-2H3,(H,17,18)
InChIKeyUNOWZNJJFDAXHQ-UHFFFAOYSA-N
XLogP1.17
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537776
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539171
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
CID 131880365
1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-phenylurea
CID 66919843
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
3-(4,5-dihydro-1H-imidazol-2-yl)-N-(4-fluorophenyl)aniline
CID 175534747
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
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537558) is 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(C3=NCCN3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UNOWZNJJFDAXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-16(2)22-14(20)12(15(21)23-16)9-19-11-5-3-4-10(8-11)13-17-6-7-18-13/h3-5,8-9,19H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 315.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).