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

C15H18N2O4 — CID 168536609

IUPAC2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCNCc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C15H18N2O4/c1-15(2)20-13(18)12(14(19)21-15)9-17-11-6-4-5-10(7-11)8-16-3/h4-7,9,16-17H,8H2,1-3H3
InChIKeyGIRCRCIKZPYYCJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.54
Rot. Bonds4

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

2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536609) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536609
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCNCc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C15H18N2O4/c1-15(2)20-13(18)12(14(19)21-15)9-17-11-6-4-5-10(7-11)8-16-3/h4-7,9,16-17H,8H2,1-3H3
InChIKeyGIRCRCIKZPYYCJ-UHFFFAOYSA-N
XLogP1.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.54
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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Related Compounds

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
2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539829
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537776
2,2-dimethyl-5-[[3-(tetrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537702
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539769
5-[[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537558

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168536609) is 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CNCc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is GIRCRCIKZPYYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2)20-13(18)12(14(19)21-15)9-17-11-6-4-5-10(7-11)8-16-3/h4-7,9,16-17H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 290.32 g/mol, XLogP of 1.54, 4 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-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).