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

C16H22BrNO — CID 114068673

IUPAC1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCCC1(C)CCN(c2ccc(C(C)=O)c(Br)c2)CC1
InChIInChI=1S/C16H22BrNO/c1-4-16(3)7-9-18(10-8-16)13-5-6-14(12(2)19)15(17)11-13/h5-6,11H,4,7-10H2,1-3H3
InChIKeyNZHRSSYLPWNIGP-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.67
Rot. Bonds3

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

1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 114068673) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
PubChem CID114068673
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCCC1(C)CCN(c2ccc(C(C)=O)c(Br)c2)CC1
InChIInChI=1S/C16H22BrNO/c1-4-16(3)7-9-18(10-8-16)13-5-6-14(12(2)19)15(17)11-13/h5-6,11H,4,7-10H2,1-3H3
InChIKeyNZHRSSYLPWNIGP-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
CID 63158711
1-[2-bromo-4-(2-ethylmorpholin-4-yl)phenyl]ethanone
CID 114068612
1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114068730
methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
CID 162741686
2-chloro-4-(4-ethyl-4-methylpiperidin-1-yl)pyridine
CID 103756719
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
CID 107275457
1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone
CID 114068734
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498
1-(3-bromo-4-ethylphenyl)pyrrolidine
CID 84708206
1-[4-(4,4-diethylpiperidin-1-yl)phenyl]ethanone
CID 63158758
2-bromo-N-methylsulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)benzamide
CID 171586683

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone (CID 114068673) is 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone is CCC1(C)CCN(c2ccc(C(C)=O)c(Br)c2)CC1.
What is the InChIKey of 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is NZHRSSYLPWNIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-16(3)7-9-18(10-8-16)13-5-6-14(12(2)19)15(17)11-13/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone?
1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 324.26 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 114068673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).