N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide

C20H22BrN3O2 — CID 2420336

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c21-18-8-6-17(7-9-18)20(26)22-14-19(25)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,26)
InChIKeyRAAFELSZSLIDRZ-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.52
Rot. Bonds5

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

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide (PubChem CID 2420336) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide
PubChem CID2420336
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c21-18-8-6-17(7-9-18)20(26)22-14-19(25)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,26)
InChIKeyRAAFELSZSLIDRZ-UHFFFAOYSA-N
XLogP2.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide (CID 2420336) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide is O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide?
The InChIKey is RAAFELSZSLIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c21-18-8-6-17(7-9-18)20(26)22-14-19(25)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,26).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide has a molecular weight of 416.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromobenzamide is sourced from PubChem (CID 2420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).