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

C21H23ClN2O4 — CID 8867891

IUPAC[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCC(=O)N1CCN(c2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2)CC1
InChIInChI=1S/C21H23ClN2O4/c1-15-13-17(22)3-8-20(15)27-14-21(26)28-19-6-4-18(5-7-19)24-11-9-23(10-12-24)16(2)25/h3-8,13H,9-12,14H2,1-2H3
InChIKeyFGBZJMQWOBUNOH-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.30
Rot. Bonds5

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

[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 8867891) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID8867891
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCC(=O)N1CCN(c2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2)CC1
InChIInChI=1S/C21H23ClN2O4/c1-15-13-17(22)3-8-20(15)27-14-21(26)28-19-6-4-18(5-7-19)24-11-9-23(10-12-24)16(2)25/h3-8,13H,9-12,14H2,1-2H3
InChIKeyFGBZJMQWOBUNOH-UHFFFAOYSA-N
XLogP3.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.30
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

[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate
CID 8867991
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335450
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 1090215
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998847
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 8867891) is [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate is CC(=O)N1CCN(c2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2)CC1.
What is the InChIKey of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is FGBZJMQWOBUNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-15-13-17(22)3-8-20(15)27-14-21(26)28-19-6-4-18(5-7-19)24-11-9-23(10-12-24)16(2)25/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 402.88 g/mol, XLogP of 3.30, 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-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 8867891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).