1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone

C16H22BrNO3 — CID 102962225

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(C)C(Br)C2)cc1OC
InChIInChI=1S/C16H22BrNO3/c1-11-6-7-18(10-13(11)17)16(19)9-12-4-5-14(20-2)15(8-12)21-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyACFQJEBGDVMMFI-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.88
Rot. Bonds4

About 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone

1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 102962225) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID102962225
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(C)C(Br)C2)cc1OC
InChIInChI=1S/C16H22BrNO3/c1-11-6-7-18(10-13(11)17)16(19)9-12-4-5-14(20-2)15(8-12)21-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyACFQJEBGDVMMFI-UHFFFAOYSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 103900845
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 115775325
4-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379727
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone (CID 102962225) is 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(C)C(Br)C2)cc1OC.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is ACFQJEBGDVMMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11-6-7-18(10-13(11)17)16(19)9-12-4-5-14(20-2)15(8-12)21-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone?
1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 356.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 102962225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).