2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide

C21H24Br2NO- — CID 19705341

IUPAC2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide
SMILESO=C(CBr)C1(Cc2ccccc2)CCN(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C21H24BrNO.BrH/c22-16-20(24)21(15-18-7-3-1-4-8-18)11-13-23(14-12-21)17-19-9-5-2-6-10-19;/h1-10H,11-17H2;1H/p-1
InChIKeyXDOYERKQUMLTIW-UHFFFAOYSA-M
MW466.24 g/mol
LogP1.48
Rot. Bonds6

About 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide

2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide (PubChem CID 19705341) has the molecular formula C21H24Br2NO- and a molecular weight of 466.24 g/mol. Its IUPAC name is 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide.

Molecular Properties

Compound Name2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide
PubChem CID19705341
Molecular FormulaC21H24Br2NO-
Molecular Weight466.24 g/mol
Exact Mass464.02
IUPAC Name2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide
SMILESO=C(CBr)C1(Cc2ccccc2)CCN(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C21H24BrNO.BrH/c22-16-20(24)21(15-18-7-3-1-4-8-18)11-13-23(14-12-21)17-19-9-5-2-6-10-19;/h1-10H,11-17H2;1H/p-1
InChIKeyXDOYERKQUMLTIW-UHFFFAOYSA-M
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
4-benzyl-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 122657647
magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
CID 53326350
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 71726690
methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
CID 170355482

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide?
The IUPAC name of 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide (CID 19705341) is 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide.
What is the SMILES notation for 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide?
The canonical SMILES for 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide is O=C(CBr)C1(Cc2ccccc2)CCN(Cc2ccccc2)CC1.[Br-].
What is the InChIKey of 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide?
The InChIKey is XDOYERKQUMLTIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24BrNO.BrH/c22-16-20(24)21(15-18-7-3-1-4-8-18)11-13-23(14-12-21)17-19-9-5-2-6-10-19;/h1-10H,11-17H2;1H/p-1.
What are the key properties of 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide?
2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide has a molecular weight of 466.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide is sourced from PubChem (CID 19705341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).