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

C17H17N3O5 — CID 168541142

IUPAC2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1=NCC(=O)N1c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C17H17N3O5/c1-10-18-9-14(21)20(10)12-6-4-5-11(7-12)19-8-13-15(22)24-17(2,3)25-16(13)23/h4-8,19H,9H2,1-3H3
InChIKeyFBKQZVYTIKSPMI-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.58
Rot. Bonds3

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

2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168541142) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168541142
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1=NCC(=O)N1c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C17H17N3O5/c1-10-18-9-14(21)20(10)12-6-4-5-11(7-12)19-8-13-15(22)24-17(2,3)25-16(13)23/h4-8,19H,9H2,1-3H3
InChIKeyFBKQZVYTIKSPMI-UHFFFAOYSA-N
XLogP1.58
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168541142) is 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1=NCC(=O)N1c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FBKQZVYTIKSPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10-18-9-14(21)20(10)12-6-4-5-11(7-12)19-8-13-15(22)24-17(2,3)25-16(13)23/h4-8,19H,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 343.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(2-methyl-5-oxo-4H-imidazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168541142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).