butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate

C23H27ClN2O3 — CID 13135953

IUPACbutyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H27ClN2O3/c1-2-3-16-29-23(28)19-6-10-21(11-7-19)25-12-14-26(15-13-25)22(27)17-18-4-8-20(24)9-5-18/h4-11H,2-3,12-17H2,1H3
InChIKeyICVOJIIWSFQWOO-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.19
Rot. Bonds7

About butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate

butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate (PubChem CID 13135953) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
PubChem CID13135953
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Namebutyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H27ClN2O3/c1-2-3-16-29-23(28)19-6-10-21(11-7-19)25-12-14-26(15-13-25)22(27)17-18-4-8-20(24)9-5-18/h4-11H,2-3,12-17H2,1H3
InChIKeyICVOJIIWSFQWOO-UHFFFAOYSA-N
XLogP4.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
CID 18918470
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 102416228
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate?
The IUPAC name of butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate (CID 13135953) is butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate?
The canonical SMILES for butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate?
The InChIKey is ICVOJIIWSFQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-2-3-16-29-23(28)19-6-10-21(11-7-19)25-12-14-26(15-13-25)22(27)17-18-4-8-20(24)9-5-18/h4-11H,2-3,12-17H2,1H3.
What are the key properties of butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate?
butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate has a molecular weight of 414.93 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 13135953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).