2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone

C15H20BrNO3 — CID 112534855

IUPAC2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
SMILESCOC1(OC)CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO3/c1-19-15(20-2)7-9-17(10-8-15)14(18)11-12-3-5-13(16)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyUJOQVEBBXRWBDI-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.60
Rot. Bonds4

About 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone

2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone (PubChem CID 112534855) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
PubChem CID112534855
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
SMILESCOC1(OC)CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO3/c1-19-15(20-2)7-9-17(10-8-15)14(18)11-12-3-5-13(16)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyUJOQVEBBXRWBDI-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
2-(3-chlorophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534858
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980
3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323700
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
1-(4-acetylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112536855
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
1'-[2-(4-bromophenyl)acetyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735714

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone (CID 112534855) is 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone is COC1(OC)CCN(C(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone?
The InChIKey is UJOQVEBBXRWBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-15(20-2)7-9-17(10-8-15)14(18)11-12-3-5-13(16)6-4-12/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone?
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone has a molecular weight of 342.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 112534855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).