2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone

C20H21BrN2O2 — CID 60619856

IUPAC2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H21BrN2O2/c1-15-5-7-17(8-6-15)20(25)23-11-9-22(10-12-23)19(24)14-16-3-2-4-18(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyXYWKGVITHOETKV-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.28
Rot. Bonds3

About 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone

2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 60619856) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID60619856
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H21BrN2O2/c1-15-5-7-17(8-6-15)20(25)23-11-9-22(10-12-23)19(24)14-16-3-2-4-18(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyXYWKGVITHOETKV-UHFFFAOYSA-N
XLogP3.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365749
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55656852
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804228
3-amino-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 2756480

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone (CID 60619856) is 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccc(C(=O)N2CCN(C(=O)Cc3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is XYWKGVITHOETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-15-5-7-17(8-6-15)20(25)23-11-9-22(10-12-23)19(24)14-16-3-2-4-18(21)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 401.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60619856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).