3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C18H24BrN3O3 — CID 91925708

IUPAC3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(C(=O)c3ccccc3Br)CC2)C1=O
InChIInChI=1S/C18H24BrN3O3/c1-25-13-12-21-7-6-16(18(21)24)20-8-10-22(11-9-20)17(23)14-4-2-3-5-15(14)19/h2-5,16H,6-13H2,1H3
InChIKeyWDKZTMLXVBLCDG-UHFFFAOYSA-N
MW410.31 g/mol
LogP1.45
Rot. Bonds5

About 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91925708) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91925708
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(C(=O)c3ccccc3Br)CC2)C1=O
InChIInChI=1S/C18H24BrN3O3/c1-25-13-12-21-7-6-16(18(21)24)20-8-10-22(11-9-20)17(23)14-4-2-3-5-15(14)19/h2-5,16H,6-13H2,1H3
InChIKeyWDKZTMLXVBLCDG-UHFFFAOYSA-N
XLogP1.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91925708) is 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCN(C(=O)c3ccccc3Br)CC2)C1=O.
What is the InChIKey of 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is WDKZTMLXVBLCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-25-13-12-21-7-6-16(18(21)24)20-8-10-22(11-9-20)17(23)14-4-2-3-5-15(14)19/h2-5,16H,6-13H2,1H3.
What are the key properties of 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 410.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).