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

C18H24BrN3O2 — CID 110422478

IUPAC1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H24BrN3O2/c19-16-6-2-1-5-15(16)18(24)22-13-11-21(12-14-22)17(23)7-10-20-8-3-4-9-20/h1-2,5-6H,3-4,7-14H2
InChIKeyBGNBODXMDSDTEO-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.22
Rot. Bonds4

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

1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 110422478) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID110422478
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H24BrN3O2/c19-16-6-2-1-5-15(16)18(24)22-13-11-21(12-14-22)17(23)7-10-20-8-3-4-9-20/h1-2,5-6H,3-4,7-14H2
InChIKeyBGNBODXMDSDTEO-UHFFFAOYSA-N
XLogP2.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 134020932
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
(2-bromophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776073
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108534171
2-bromo-N-[2-[4-(2-bromobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 4197807
3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543294
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476
(2-bromophenyl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 110422478) is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CCCC1)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BGNBODXMDSDTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c19-16-6-2-1-5-15(16)18(24)22-13-11-21(12-14-22)17(23)7-10-20-8-3-4-9-20/h1-2,5-6H,3-4,7-14H2.
What are the key properties of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 394.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 110422478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).