[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate

C20H20Cl2N2O3 — CID 55476319

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N2O3/c21-16-6-7-17(18(22)12-16)20(26)27-14-19(25)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyIAEUXHAWTBISDC-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.49
Rot. Bonds5

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 55476319) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID55476319
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N2O3/c21-16-6-7-17(18(22)12-16)20(26)27-14-19(25)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyIAEUXHAWTBISDC-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 55475153
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55479799
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 18158083
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264628
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate (CID 55476319) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate is O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is IAEUXHAWTBISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-16-6-7-17(18(22)12-16)20(26)27-14-19(25)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 407.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 55476319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).