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

C20H23BrN3O2+ — CID 2420335

IUPACN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CC[NH+](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)/p+1
InChIKeyRAAFELSZSLIDRZ-UHFFFAOYSA-O
MW417.33 g/mol
LogP1.11
Rot. Bonds5

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

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide (PubChem CID 2420335) has the molecular formula C20H23BrN3O2+ and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
PubChem CID2420335
Molecular FormulaC20H23BrN3O2+
Molecular Weight417.33 g/mol
Exact Mass416.10
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NCC(=O)N1CC[NH+](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)/p+1
InChIKeyRAAFELSZSLIDRZ-UHFFFAOYSA-O
XLogP1.11
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106254
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
CID 7365511
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 7410516
4-bromo-N-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
CID 112807670
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 112809261
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 9295105
3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methoxybenzamide
CID 6988242

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide (CID 2420335) is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide is O=C(NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide?
The InChIKey is RAAFELSZSLIDRZ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide?
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide has a molecular weight of 417.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide is sourced from PubChem (CID 2420335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).