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

C16H17N3O5 — CID 168539171

IUPAC2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(N3CCNC3=O)c2)C(=O)O1
InChIInChI=1S/C16H17N3O5/c1-16(2)23-13(20)12(14(21)24-16)9-18-10-4-3-5-11(8-10)19-7-6-17-15(19)22/h3-5,8-9,18H,6-7H2,1-2H3,(H,17,22)
InChIKeyAJHYNOQMVYXCFI-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.35
Rot. Bonds3

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

2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539171) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539171
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(N3CCNC3=O)c2)C(=O)O1
InChIInChI=1S/C16H17N3O5/c1-16(2)23-13(20)12(14(21)24-16)9-18-10-4-3-5-11(8-10)19-7-6-17-15(19)22/h3-5,8-9,18H,6-7H2,1-2H3,(H,17,22)
InChIKeyAJHYNOQMVYXCFI-UHFFFAOYSA-N
XLogP1.35
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539171) is 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(N3CCNC3=O)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is AJHYNOQMVYXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-16(2)23-13(20)12(14(21)24-16)9-18-10-4-3-5-11(8-10)19-7-6-17-15(19)22/h3-5,8-9,18H,6-7H2,1-2H3,(H,17,22).
What are the key properties of 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 331.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(2-oxoimidazolidin-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).