[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate

C21H25NO4 — CID 54457261

IUPAC[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1Oc1ccc(C)cc1
InChIInChI=1S/C21H25NO4/c1-14-6-9-17(10-7-14)26-20-12-16(8-11-19(20)25-15(2)23)18(24)13-22-21(3,4)5/h6-12,22H,13H2,1-5H3
InChIKeyWZBUJKUMWRGMHZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.28
Rot. Bonds6

About [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate

[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate (PubChem CID 54457261) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
PubChem CID54457261
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1Oc1ccc(C)cc1
InChIInChI=1S/C21H25NO4/c1-14-6-9-17(10-7-14)26-20-12-16(8-11-19(20)25-15(2)23)18(24)13-22-21(3,4)5/h6-12,22H,13H2,1-5H3
InChIKeyWZBUJKUMWRGMHZ-UHFFFAOYSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 20535427
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
CID 70624105
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
CID 54154091
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
2-(tert-butylamino)-1-(4-propoxyphenyl)ethanone
CID 82101917
2-(tert-butylamino)-1-(3,5-dimethylphenyl)ethanone
CID 116588763
[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
CID 13080807
[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate
CID 54558238

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate?
The IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate (CID 54457261) is [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate.
What is the SMILES notation for [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate?
The canonical SMILES for [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate is CC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1Oc1ccc(C)cc1.
What is the InChIKey of [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate?
The InChIKey is WZBUJKUMWRGMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-6-9-17(10-7-14)26-20-12-16(8-11-19(20)25-15(2)23)18(24)13-22-21(3,4)5/h6-12,22H,13H2,1-5H3.
What are the key properties of [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate?
[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate has a molecular weight of 355.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate is sourced from PubChem (CID 54457261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).