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

C15H20BrNO — CID 62910168

IUPAC1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
SMILESCCC1CCCN(c2ccc(C(C)=O)cc2Br)C1
InChIInChI=1S/C15H20BrNO/c1-3-12-5-4-8-17(10-12)15-7-6-13(11(2)18)9-14(15)16/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyXAUBJSDZIJBALL-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.28
Rot. Bonds3

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

1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone (PubChem CID 62910168) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
PubChem CID62910168
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
SMILESCCC1CCCN(c2ccc(C(C)=O)cc2Br)C1
InChIInChI=1S/C15H20BrNO/c1-3-12-5-4-8-17(10-12)15-7-6-13(11(2)18)9-14(15)16/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyXAUBJSDZIJBALL-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
CID 82805181
3-bromo-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799177
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518
[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]methanol
CID 114061365
1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 55133227
1-[4-(3-propylpiperidin-1-yl)phenyl]ethanone
CID 142154089
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722
1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone
CID 62908654
1-(3-bromo-4-thiomorpholin-4-ylphenyl)ethanone
CID 62908802

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone (CID 62910168) is 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone is CCC1CCCN(c2ccc(C(C)=O)cc2Br)C1.
What is the InChIKey of 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is XAUBJSDZIJBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-3-12-5-4-8-17(10-12)15-7-6-13(11(2)18)9-14(15)16/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone?
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 310.24 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 62910168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).