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

C21H22Cl2N2O4 — CID 55475153

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Cl)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N2O4/c22-17-6-7-19(18(23)12-17)28-15-21(27)29-14-20(26)25-10-8-24(9-11-25)13-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2
InChIKeyKFXIRHHXZKBTCH-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.26
Rot. Bonds7

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

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 55475153) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID55475153
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Cl)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N2O4/c22-17-6-7-19(18(23)12-17)28-15-21(27)29-14-20(26)25-10-8-24(9-11-25)13-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2
InChIKeyKFXIRHHXZKBTCH-UHFFFAOYSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 23856365
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate (CID 55475153) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1Cl)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is KFXIRHHXZKBTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c22-17-6-7-19(18(23)12-17)28-15-21(27)29-14-20(26)25-10-8-24(9-11-25)13-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 437.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 55475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).