ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

C22H25ClN2O4 — CID 22264628

IUPACethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O4/c1-2-28-22(27)19-5-3-4-6-20(19)29-16-21(26)25-13-11-24(12-14-25)15-17-7-9-18(23)10-8-17/h3-10H,2,11-16H2,1H3
InChIKeyISVOCZDWDHPKHV-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.24
Rot. Bonds7

About ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264628) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264628
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Nameethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O4/c1-2-28-22(27)19-5-3-4-6-20(19)29-16-21(26)25-13-11-24(12-14-25)15-17-7-9-18(23)10-8-17/h3-10H,2,11-16H2,1H3
InChIKeyISVOCZDWDHPKHV-UHFFFAOYSA-N
XLogP3.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264816
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55479799
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
2-(4-chlorophenyl)-1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108568635
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264628) is ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is ISVOCZDWDHPKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-2-28-22(27)19-5-3-4-6-20(19)29-16-21(26)25-13-11-24(12-14-25)15-17-7-9-18(23)10-8-17/h3-10H,2,11-16H2,1H3.
What are the key properties of ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 416.91 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).