1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone

C16H23BrN2O2 — CID 63634797

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCN(C)C(C)(C)C2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-16(2)11-19(8-7-18(16)3)10-14(20)12-5-6-15(21-4)13(17)9-12/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyWRKXAZLQBMTHCT-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (PubChem CID 63634797) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
PubChem CID63634797
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCN(C)C(C)(C)C2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-16(2)11-19(8-7-18(16)3)10-14(20)12-5-6-15(21-4)13(17)9-12/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyWRKXAZLQBMTHCT-UHFFFAOYSA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63633759
1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635500
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
1-(2-methoxy-4-methylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634972
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 65343846
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (CID 63634797) is 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is COc1ccc(C(=O)CN2CCN(C)C(C)(C)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The InChIKey is WRKXAZLQBMTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2)11-19(8-7-18(16)3)10-14(20)12-5-6-15(21-4)13(17)9-12/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone has a molecular weight of 355.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63634797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).