[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate

C20H21ClN2O3 — CID 2360821

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c21-18-8-6-17(7-9-18)20(25)26-15-19(24)23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyYNHFBAKMIMGIAF-UHFFFAOYSA-N
MW372.85 g/mol
LogP2.84
Rot. Bonds5

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

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 2360821) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate
PubChem CID2360821
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c21-18-8-6-17(7-9-18)20(25)26-15-19(24)23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyYNHFBAKMIMGIAF-UHFFFAOYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate (CID 2360821) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate is O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is YNHFBAKMIMGIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-18-8-6-17(7-9-18)20(25)26-15-19(24)23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 372.85 g/mol, XLogP of 2.84, 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] 4-chlorobenzoate is sourced from PubChem (CID 2360821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).