2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide

C15H20ClN3O2 — CID 108513856

IUPAC2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
SMILESO=C(NCCCl)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20ClN3O2/c16-6-7-17-14(20)15(21)19-10-8-18(9-11-19)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,20)
InChIKeyLJWRRYPCYUOFII-UHFFFAOYSA-N
MW309.80 g/mol
LogP0.69
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide

2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide (PubChem CID 108513856) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
PubChem CID108513856
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
SMILESO=C(NCCCl)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20ClN3O2/c16-6-7-17-14(20)15(21)19-10-8-18(9-11-19)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,20)
InChIKeyLJWRRYPCYUOFII-UHFFFAOYSA-N
XLogP0.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 108516978
N-(2-chloroethyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108514040
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185
N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514030
2-(4-benzylpiperazin-1-yl)-2-oxo-N-pyridin-2-ylacetamide
CID 44999265
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
N-benzyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108508950
2-oxo-N-(2-phenylethyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108985123

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide (CID 108513856) is 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide is O=C(NCCCl)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
The InChIKey is LJWRRYPCYUOFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c16-6-7-17-14(20)15(21)19-10-8-18(9-11-19)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,20).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide has a molecular weight of 309.80 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide is sourced from PubChem (CID 108513856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).