1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one

C16H20BrNO2 — CID 115276092

IUPAC1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one
SMILESCC1(C)CC(=O)CCN1C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO2/c1-16(2)11-14(19)9-10-18(16)15(20)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyALFFQFPNZONVOR-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.35
Rot. Bonds3

About 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one

1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one (PubChem CID 115276092) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one
PubChem CID115276092
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one
SMILESCC1(C)CC(=O)CCN1C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO2/c1-16(2)11-14(19)9-10-18(16)15(20)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyALFFQFPNZONVOR-UHFFFAOYSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(3-pyridin-3-ylpropanoyl)piperidin-4-one
CID 115276097
1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one
CID 115275581
1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one
CID 115275743
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565
5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one
CID 115275583
1-[2-(4-bromophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269490
1-(2,2-dimethylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 65460937
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 63215148
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 65397426
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
1-[3-(4-ethylphenyl)propanoyl]pyrrolidin-3-one
CID 112536079
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one?
The IUPAC name of 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one (CID 115276092) is 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one.
What is the SMILES notation for 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one?
The canonical SMILES for 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one is CC1(C)CC(=O)CCN1C(=O)CCc1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one?
The InChIKey is ALFFQFPNZONVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-16(2)11-14(19)9-10-18(16)15(20)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one?
1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one has a molecular weight of 338.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one is sourced from PubChem (CID 115276092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).