1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C16H21BrN2O2 — CID 110817935

IUPAC1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)15(21)19-10-8-18(9-11-19)14(20)12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3
InChIKeyJNTIMOHQTWSCIE-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.78
Rot. Bonds1

About 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110817935) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110817935
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)15(21)19-10-8-18(9-11-19)14(20)12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3
InChIKeyJNTIMOHQTWSCIE-UHFFFAOYSA-N
XLogP2.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
(2-bromophenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779831
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075509
1-(2-bromobenzoyl)-N-tert-butylpiperidine-4-carboxamide
CID 39594396
2-[4-(2-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110835
(2-bromophenyl)-[4-(1-cyclopropylethyl)piperazin-1-yl]methanone
CID 110708761
(2-bromophenyl)-(3,3-dimethylazetidin-1-yl)methanone
CID 130958890

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 110817935) is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JNTIMOHQTWSCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-16(2,3)15(21)19-10-8-18(9-11-19)14(20)12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 353.26 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110817935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).