2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione

C21H25NO6 — CID 168600290

IUPAC2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1CCN(C(=O)COc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C21H25NO6/c1-14-8-10-22(11-9-14)18(23)13-26-17-7-5-4-6-15(17)12-16-19(24)27-21(2,3)28-20(16)25/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyILNRSPXKVCTATC-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.54
Rot. Bonds4

About 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168600290) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168600290
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1CCN(C(=O)COc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C21H25NO6/c1-14-8-10-22(11-9-14)18(23)13-26-17-7-5-4-6-15(17)12-16-19(24)27-21(2,3)28-20(16)25/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyILNRSPXKVCTATC-UHFFFAOYSA-N
XLogP2.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
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 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
2,2-dimethyl-5-[[2-(2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599807
2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599810
2,2-dimethyl-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599804
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
CID 134037856
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55950590
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 168600502
2-(2,6-dibromophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 60594267
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168600290) is 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1CCN(C(=O)COc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)CC1.
What is the InChIKey of 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is ILNRSPXKVCTATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14-8-10-22(11-9-14)18(23)13-26-17-7-5-4-6-15(17)12-16-19(24)27-21(2,3)28-20(16)25/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 387.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).