1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone

C16H22BrNO2 — CID 82967445

IUPAC1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
SMILESCCCOC1CCCN(c2cc(Br)ccc2C(C)=O)C1
InChIInChI=1S/C16H22BrNO2/c1-3-9-20-14-5-4-8-18(11-14)16-10-13(17)6-7-15(16)12(2)19/h6-7,10,14H,3-5,8-9,11H2,1-2H3
InChIKeyVAFLIYLDGZYNNM-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone

1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone (PubChem CID 82967445) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
PubChem CID82967445
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
SMILESCCCOC1CCCN(c2cc(Br)ccc2C(C)=O)C1
InChIInChI=1S/C16H22BrNO2/c1-3-9-20-14-5-4-8-18(11-14)16-10-13(17)6-7-15(16)12(2)19/h6-7,10,14H,3-5,8-9,11H2,1-2H3
InChIKeyVAFLIYLDGZYNNM-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
1-[2-amino-4-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 104528611
1-[3-bromo-4-(3-propoxypiperidin-1-yl)phenyl]ethanol
CID 62910076
1-[5-(3-propoxypiperidin-1-yl)furan-2-yl]ethanone
CID 113437384
4-methyl-2-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 62306922
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]methanol
CID 81152025
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 82800266

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone (CID 82967445) is 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone is CCCOC1CCCN(c2cc(Br)ccc2C(C)=O)C1.
What is the InChIKey of 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone?
The InChIKey is VAFLIYLDGZYNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-9-20-14-5-4-8-18(11-14)16-10-13(17)6-7-15(16)12(2)19/h6-7,10,14H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone?
1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone has a molecular weight of 340.26 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 82967445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).