[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate

C21H24N2O4 — CID 8867991

IUPAC[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate
SMILESCC(=O)N1CCN(c2ccc(OC(=O)COc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C21H24N2O4/c1-16-4-3-5-20(14-16)26-15-21(25)27-19-8-6-18(7-9-19)23-12-10-22(11-13-23)17(2)24/h3-9,14H,10-13,15H2,1-2H3
InChIKeyGJUAGUVAJJUMGH-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.65
Rot. Bonds5

About [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate

[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate (PubChem CID 8867991) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate
PubChem CID8867991
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate
SMILESCC(=O)N1CCN(c2ccc(OC(=O)COc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C21H24N2O4/c1-16-4-3-5-20(14-16)26-15-21(25)27-19-8-6-18(7-9-19)23-12-10-22(11-13-23)17(2)24/h3-9,14H,10-13,15H2,1-2H3
InChIKeyGJUAGUVAJJUMGH-UHFFFAOYSA-N
XLogP2.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 8910389
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8867891
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
CID 134017026
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
2-(3-methylphenoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 3371367
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate (CID 8867991) is [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate is CC(=O)N1CCN(c2ccc(OC(=O)COc3cccc(C)c3)cc2)CC1.
What is the InChIKey of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate?
The InChIKey is GJUAGUVAJJUMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-4-3-5-20(14-16)26-15-21(25)27-19-8-6-18(7-9-19)23-12-10-22(11-13-23)17(2)24/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate?
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate has a molecular weight of 368.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 8867991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).