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

C15H20BrNO2 — CID 114068734

IUPAC1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCOC1CN(c2ccc(C(C)=O)c(Br)c2)CCC1C
InChIInChI=1S/C15H20BrNO2/c1-10-6-7-17(9-15(10)19-3)12-4-5-13(11(2)18)14(16)8-12/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyJOJICMDJSPVAPP-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.51
Rot. Bonds3

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

1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 114068734) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone
PubChem CID114068734
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCOC1CN(c2ccc(C(C)=O)c(Br)c2)CCC1C
InChIInChI=1S/C15H20BrNO2/c1-10-6-7-17(9-15(10)19-3)12-4-5-13(11(2)18)14(16)8-12/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyJOJICMDJSPVAPP-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114068730
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
4-(3-methoxy-4-methylpiperidin-1-yl)-2-propan-2-yloxyaniline
CID 102955586
1-[2-bromo-4-(2-ethylmorpholin-4-yl)phenyl]ethanone
CID 114068612
methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
CID 162741686
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzoic acid
CID 102958674
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
3-amino-6-(3-methoxy-4-methylpiperidin-1-yl)-1-methyl-3H-indol-2-one
CID 102959004
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107282373
1-[2-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
CID 102958940

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone (CID 114068734) is 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone is COC1CN(c2ccc(C(C)=O)c(Br)c2)CCC1C.
What is the InChIKey of 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is JOJICMDJSPVAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-6-7-17(9-15(10)19-3)12-4-5-13(11(2)18)14(16)8-12/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone?
1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 326.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 114068734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).