3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

C18H23BrN2O3 — CID 55574208

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1Br
InChIInChI=1S/C18H23BrN2O3/c1-24-16-6-2-13(12-15(16)19)3-7-17(22)20-8-10-21(11-9-20)18(23)14-4-5-14/h2,6,12,14H,3-5,7-11H2,1H3
InChIKeyMRNPLIWTJGGCMA-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.47
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55574208) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
PubChem CID55574208
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1Br
InChIInChI=1S/C18H23BrN2O3/c1-24-16-6-2-13(12-15(16)19)3-7-17(22)20-8-10-21(11-9-20)18(23)14-4-5-14/h2,6,12,14H,3-5,7-11H2,1H3
InChIKeyMRNPLIWTJGGCMA-UHFFFAOYSA-N
XLogP2.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38492414
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
CID 86958356
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (CID 55574208) is 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is MRNPLIWTJGGCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-24-16-6-2-13(12-15(16)19)3-7-17(22)20-8-10-21(11-9-20)18(23)14-4-5-14/h2,6,12,14H,3-5,7-11H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 395.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55574208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).