5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H21NO4 — CID 168598311

IUPAC5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(c1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1)N(C)C
InChIInChI=1S/C17H21NO4/c1-11(18(4)5)13-8-6-7-12(9-13)10-14-15(19)21-17(2,3)22-16(14)20/h6-11H,1-5H3
InChIKeyPMBRVBWVTPWXKN-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.53
Rot. Bonds3

About 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598311) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598311
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(c1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1)N(C)C
InChIInChI=1S/C17H21NO4/c1-11(18(4)5)13-8-6-7-12(9-13)10-14-15(19)21-17(2,3)22-16(14)20/h6-11H,1-5H3
InChIKeyPMBRVBWVTPWXKN-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.53
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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
CID 168599152
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597830
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
5-[[3-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598029
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
CID 168599103
[[3-[1-(dimethylamino)ethyl]phenyl]methylideneamino]urea
CID 168531880
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598988

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598311) is 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(c1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1)N(C)C.
What is the InChIKey of 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PMBRVBWVTPWXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(18(4)5)13-8-6-7-12(9-13)10-14-15(19)21-17(2,3)22-16(14)20/h6-11H,1-5H3.
What are the key properties of 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 303.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-(dimethylamino)ethyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).