1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone

C11H21BrN2O — CID 65000467

IUPAC1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(C)(C)CBr)CC1
InChIInChI=1S/C11H21BrN2O/c1-10(15)14-6-4-13(5-7-14)9-11(2,3)8-12/h4-9H2,1-3H3
InChIKeyNDFRWGPOXDJMLY-UHFFFAOYSA-N
MW277.21 g/mol
LogP1.57
Rot. Bonds3

About 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone

1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone (PubChem CID 65000467) has the molecular formula C11H21BrN2O and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone
PubChem CID65000467
Molecular FormulaC11H21BrN2O
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(C)(C)CBr)CC1
InChIInChI=1S/C11H21BrN2O/c1-10(15)14-6-4-13(5-7-14)9-11(2,3)8-12/h4-9H2,1-3H3
InChIKeyNDFRWGPOXDJMLY-UHFFFAOYSA-N
XLogP1.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
1-(3-bromo-2,2-dimethylpropyl)piperidin-4-ol
CID 65000596
3-(4-acetylpiperazin-1-yl)-2,2-dimethylpropanehydrazide
CID 79628344
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
CID 143056300
1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
CID 64996028
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
CID 64997840
2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 114327524
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
CID 170586545
CID 170586545

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone (CID 65000467) is 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(C)(C)CBr)CC1.
What is the InChIKey of 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone?
The InChIKey is NDFRWGPOXDJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O/c1-10(15)14-6-4-13(5-7-14)9-11(2,3)8-12/h4-9H2,1-3H3.
What are the key properties of 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone?
1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone has a molecular weight of 277.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 65000467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).