2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide

C20H22BrN3O2 — CID 108517021

IUPAC2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C20H22BrN3O2/c1-15-13-17(7-8-18(15)21)22-19(25)20(26)24-11-9-23(10-12-24)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,22,25)
InChIKeyNUZJPISMLOTFCC-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide

2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide (PubChem CID 108517021) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
PubChem CID108517021
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C20H22BrN3O2/c1-15-13-17(7-8-18(15)21)22-19(25)20(26)24-11-9-23(10-12-24)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,22,25)
InChIKeyNUZJPISMLOTFCC-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide
CID 2925551
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
2-(4-benzylpiperazin-1-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 44902030
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185
2-(4-benzylpiperazin-1-yl)-2-oxo-N-pyridin-2-ylacetamide
CID 44999265
N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
CID 44533134
2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide
CID 17486617
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 44892029
N-(4-bromo-3-methylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17491998
2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108513856

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide (CID 108517021) is 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide?
The InChIKey is NUZJPISMLOTFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-15-13-17(7-8-18(15)21)22-19(25)20(26)24-11-9-23(10-12-24)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,22,25).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide?
2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide has a molecular weight of 416.32 g/mol, XLogP of 3.04, 3 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-(4-bromo-3-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 108517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).