[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

C20H22BrN3O3 — CID 46544154

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCC(OC(=O)c1cncc(Br)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22BrN3O3/c1-15(27-20(26)17-11-18(21)13-22-12-17)19(25)24-9-7-23(8-10-24)14-16-5-3-2-4-6-16/h2-6,11-13,15H,7-10,14H2,1H3
InChIKeyPLIRFGZPBCPLJO-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.73
Rot. Bonds5

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (PubChem CID 46544154) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
PubChem CID46544154
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCC(OC(=O)c1cncc(Br)c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22BrN3O3/c1-15(27-20(26)17-11-18(21)13-22-12-17)19(25)24-9-7-23(8-10-24)14-16-5-3-2-4-6-16/h2-6,11-13,15H,7-10,14H2,1H3
InChIKeyPLIRFGZPBCPLJO-UHFFFAOYSA-N
XLogP2.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
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2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
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[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16569621
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42915341
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
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1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
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3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (CID 46544154) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is CC(OC(=O)c1cncc(Br)c1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is PLIRFGZPBCPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-15(27-20(26)17-11-18(21)13-22-12-17)19(25)24-9-7-23(8-10-24)14-16-5-3-2-4-6-16/h2-6,11-13,15H,7-10,14H2,1H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 432.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 46544154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).