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

C21H23NO4 — CID 132572303

IUPAC5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1ccc(C(c2ccccc2)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C21H23NO4/c1-21(2)25-19(23)18(20(24)26-21)17(14-8-6-5-7-9-14)15-10-12-16(13-11-15)22(3)4/h5-13,17-18H,1-4H3
InChIKeyYZOMESCRXDOLSX-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.34
Rot. Bonds4

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

5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 132572303) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID132572303
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1ccc(C(c2ccccc2)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C21H23NO4/c1-21(2)25-19(23)18(20(24)26-21)17(14-8-6-5-7-9-14)15-10-12-16(13-11-15)22(3)4/h5-13,17-18H,1-4H3
InChIKeyYZOMESCRXDOLSX-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione
CID 102236382
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
CID 14245803
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione
CID 71402123
4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline
CID 155228817
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
N,N-dimethyl-4-[methylamino(phenyl)methyl]aniline
CID 115970393
5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 146347379
4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 138551235
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1068868

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 132572303) is 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CN(C)c1ccc(C(c2ccccc2)C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YZOMESCRXDOLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2)25-19(23)18(20(24)26-21)17(14-8-6-5-7-9-14)15-10-12-16(13-11-15)22(3)4/h5-13,17-18H,1-4H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 353.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 132572303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).