1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C23H27BrN2O3 — CID 55564118

IUPAC1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)CCOc2cccc(Br)c2)CC1)c1ccccc1
InChIInChI=1S/C23H27BrN2O3/c1-23(2,18-7-4-3-5-8-18)22(28)26-14-12-25(13-15-26)21(27)11-16-29-20-10-6-9-19(24)17-20/h3-10,17H,11-16H2,1-2H3
InChIKeyMCAVZHMWYOIVPG-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 55564118) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID55564118
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)CCOc2cccc(Br)c2)CC1)c1ccccc1
InChIInChI=1S/C23H27BrN2O3/c1-23(2,18-7-4-3-5-8-18)22(28)26-14-12-25(13-15-26)21(27)11-16-29-20-10-6-9-19(24)17-20/h3-10,17H,11-16H2,1-2H3
InChIKeyMCAVZHMWYOIVPG-UHFFFAOYSA-N
XLogP3.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60629350
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1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
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4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
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2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26865839
3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103745654
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 55564118) is 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(C(=O)CCOc2cccc(Br)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is MCAVZHMWYOIVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-23(2,18-7-4-3-5-8-18)22(28)26-14-12-25(13-15-26)21(27)11-16-29-20-10-6-9-19(24)17-20/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 459.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 55564118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).