3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one

C14H19BrN2O3 — CID 83954647

IUPAC3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(Br)cc(CCC(=O)N2CCNCC2)c1O
InChIInChI=1S/C14H19BrN2O3/c1-20-12-9-11(15)8-10(14(12)19)2-3-13(18)17-6-4-16-5-7-17/h8-9,16,19H,2-7H2,1H3
InChIKeyLDJOWQVLKPCDFX-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.53
Rot. Bonds4

About 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one

3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 83954647) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
PubChem CID83954647
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(Br)cc(CCC(=O)N2CCNCC2)c1O
InChIInChI=1S/C14H19BrN2O3/c1-20-12-9-11(15)8-10(14(12)19)2-3-13(18)17-6-4-16-5-7-17/h8-9,16,19H,2-7H2,1H3
InChIKeyLDJOWQVLKPCDFX-UHFFFAOYSA-N
XLogP1.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
CID 112720332
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
3-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83931483
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 79403143
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
3-(4-methoxy-2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83940086
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one (CID 83954647) is 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one is COc1cc(Br)cc(CCC(=O)N2CCNCC2)c1O.
What is the InChIKey of 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is LDJOWQVLKPCDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-20-12-9-11(15)8-10(14(12)19)2-3-13(18)17-6-4-16-5-7-17/h8-9,16,19H,2-7H2,1H3.
What are the key properties of 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one?
3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 343.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 83954647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).