3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one

C20H21BrN2O2 — CID 2117563

IUPAC3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c21-18-8-6-16(7-9-18)19(24)10-11-22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyGAKAIWHDABMAAU-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.48
Rot. Bonds5

About 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one

3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one (PubChem CID 2117563) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
PubChem CID2117563
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c21-18-8-6-16(7-9-18)19(24)10-11-22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyGAKAIWHDABMAAU-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one?
The IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one (CID 2117563) is 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one is O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one?
The InChIKey is GAKAIWHDABMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-18-8-6-16(7-9-18)19(24)10-11-22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one?
3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one has a molecular weight of 401.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 2117563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).