1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one

C16H22BrNO3 — CID 103524254

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
SMILESCOc1ccc(C(=O)CCC2CCNCC2)c(OC)c1Br
InChIInChI=1S/C16H22BrNO3/c1-20-14-6-4-12(16(21-2)15(14)17)13(19)5-3-11-7-9-18-10-8-11/h4,6,11,18H,3,5,7-10H2,1-2H3
InChIKeyOCGUHMOUBJMVBQ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.43
Rot. Bonds6

About 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one

1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one (PubChem CID 103524254) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
PubChem CID103524254
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
SMILESCOc1ccc(C(=O)CCC2CCNCC2)c(OC)c1Br
InChIInChI=1S/C16H22BrNO3/c1-20-14-6-4-12(16(21-2)15(14)17)13(19)5-3-11-7-9-18-10-8-11/h4,6,11,18H,3,5,7-10H2,1-2H3
InChIKeyOCGUHMOUBJMVBQ-UHFFFAOYSA-N
XLogP3.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 103524247
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
CID 116563510
1-(4-bromo-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 114978342
1-(6-amino-2-methoxy-3-pyridinyl)-3-piperidin-4-ylpropan-1-one
CID 22262657
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(2,4-dimethoxy-3-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917076
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
(3-bromo-2,4-dimethoxyphenyl)-(4-methylpiperidin-4-yl)methanone
CID 103524264
1-[2-(2-methoxyethoxy)phenyl]-3-piperidin-4-ylpropan-1-one
CID 116563449
N-(5-bromo-2-methoxyphenyl)-3-piperidin-4-ylpropanamide
CID 62210447
6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one
CID 103524296

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one (CID 103524254) is 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one is COc1ccc(C(=O)CCC2CCNCC2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one?
The InChIKey is OCGUHMOUBJMVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-20-14-6-4-12(16(21-2)15(14)17)13(19)5-3-11-7-9-18-10-8-11/h4,6,11,18H,3,5,7-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one has a molecular weight of 356.26 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 103524254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).