3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide

C16H17NO5 — CID 168599152

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H17NO5/c1-16(2)21-14(19)12(15(20)22-16)9-10-6-5-7-11(8-10)13(18)17(3)4/h5-9H,1-4H3
InChIKeyRKJCJIFRRYDEBL-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.61
Rot. Bonds2

About 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide (PubChem CID 168599152) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
PubChem CID168599152
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H17NO5/c1-16(2)21-14(19)12(15(20)22-16)9-10-6-5-7-11(8-10)13(18)17(3)4/h5-9H,1-4H3
InChIKeyRKJCJIFRRYDEBL-UHFFFAOYSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598311
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597830
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
N,N-dimethyl-3-[3-(methylamino)prop-1-enyl]benzamide
CID 169474233
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
CID 168599154
3-[(E)-1,2-diphenylethenyl]-N,N-dimethylbenzamide
CID 121493703
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate
CID 169457880
3-[(carbamoylhydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168533468

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide (CID 168599152) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide?
The InChIKey is RKJCJIFRRYDEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2)21-14(19)12(15(20)22-16)9-10-6-5-7-11(8-10)13(18)17(3)4/h5-9H,1-4H3.
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide has a molecular weight of 303.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 168599152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).