N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide

C22H26BrN3O2 — CID 69293076

IUPACN-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(C)C(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H26BrN3O2/c1-16(17(2)24-21(27)18-6-4-3-5-7-18)22(28)26-14-12-25(13-15-26)20-10-8-19(23)9-11-20/h3-11,16-17H,12-15H2,1-2H3,(H,24,27)
InChIKeyDBPMYDLSRUNDTB-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.55
Rot. Bonds5

About N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide

N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (PubChem CID 69293076) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
PubChem CID69293076
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC NameN-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(C)C(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H26BrN3O2/c1-16(17(2)24-21(27)18-6-4-3-5-7-18)22(28)26-14-12-25(13-15-26)20-10-8-19(23)9-11-20/h3-11,16-17H,12-15H2,1-2H3,(H,24,27)
InChIKeyDBPMYDLSRUNDTB-UHFFFAOYSA-N
XLogP3.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68849773
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N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055949
4-(4-phenylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109043114
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
N-[4-[4-(4-chlorophenyl)-4-cyanopiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68847647
N-[1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 53041884
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
4-bromo-N-(3-chlorobutan-2-yl)benzamide
CID 131162953

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide (CID 69293076) is N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is CC(NC(=O)c1ccccc1)C(C)C(=O)N1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
The InChIKey is DBPMYDLSRUNDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-16(17(2)24-21(27)18-6-4-3-5-7-18)22(28)26-14-12-25(13-15-26)20-10-8-19(23)9-11-20/h3-11,16-17H,12-15H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide?
N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide has a molecular weight of 444.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 69293076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).