1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one

C18H20BrN3O2 — CID 37317226

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O2/c19-16-6-7-17(23)22(13-16)14-18(24)21-10-8-20(9-11-21)12-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2
InChIKeyAEWVKMHYGITCRK-UHFFFAOYSA-N
MW390.28 g/mol
LogP1.96
Rot. Bonds4

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one (PubChem CID 37317226) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
PubChem CID37317226
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O2/c19-16-6-7-17(23)22(13-16)14-18(24)21-10-8-20(9-11-21)12-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2
InChIKeyAEWVKMHYGITCRK-UHFFFAOYSA-N
XLogP1.96
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737310
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064280
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55637875
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 53367911
1-methyl-5-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]pyridin-2-one
CID 53191729
5-bromo-1-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]pyridin-2-one
CID 103727186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one (CID 37317226) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one is O=C(Cn1cc(Br)ccc1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one?
The InChIKey is AEWVKMHYGITCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-16-6-7-17(23)22(13-16)14-18(24)21-10-8-20(9-11-21)12-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one has a molecular weight of 390.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one is sourced from PubChem (CID 37317226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).