[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C21H33NO4 — CID 7690237

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCN(C)C(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33NO4/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)9-10-18(24)26-13-17(23)22(7)8/h11-12,25H,9-10,13H2,1-8H3
InChIKeyYUENTXCXFVRICF-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.55
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 7690237) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID7690237
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCN(C)C(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33NO4/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)9-10-18(24)26-13-17(23)22(7)8/h11-12,25H,9-10,13H2,1-8H3
InChIKeyYUENTXCXFVRICF-UHFFFAOYSA-N
XLogP3.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 59264304
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
(2-morpholin-4-yl-2-oxoethyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 7690254

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 7690237) is [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CN(C)C(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is YUENTXCXFVRICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)9-10-18(24)26-13-17(23)22(7)8/h11-12,25H,9-10,13H2,1-8H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 363.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 7690237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).