3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide

C20H22BrN3O2 — CID 5042834

IUPAC3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrN3O2/c1-2-19(25)24-12-10-23(11-13-24)18-9-4-3-8-17(18)22-20(26)15-6-5-7-16(21)14-15/h3-9,14H,2,10-13H2,1H3,(H,22,26)
InChIKeyBTQLYMVMLDSXET-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.76
Rot. Bonds4

About 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide

3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 5042834) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
PubChem CID5042834
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrN3O2/c1-2-19(25)24-12-10-23(11-13-24)18-9-4-3-8-17(18)22-20(26)15-6-5-7-16(21)14-15/h3-9,14H,2,10-13H2,1H3,(H,22,26)
InChIKeyBTQLYMVMLDSXET-UHFFFAOYSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1313458
5-bromo-2-methoxy-3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 17111779
4-butoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 22775492
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 2976682
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 18190160
2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5138444
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(methylsulfonylmethyl)benzamide
CID 57327095
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110092
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide
CID 57327123
N-[2-(4-acetylpiperazin-1-yl)phenyl]naphthalene-2-carboxamide
CID 6458409
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
CID 3161440

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide (CID 5042834) is 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide is CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is BTQLYMVMLDSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-2-19(25)24-12-10-23(11-13-24)18-9-4-3-8-17(18)22-20(26)15-6-5-7-16(21)14-15/h3-9,14H,2,10-13H2,1H3,(H,22,26).
What are the key properties of 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 416.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 5042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).