1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone

C14H17BrN2O3 — CID 51218725

IUPAC1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-10(18)16-5-7-17(8-6-16)14(19)11-3-4-13(20-2)12(15)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyTUOMLERMVVNYDK-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.76
Rot. Bonds2

About 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 51218725) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID51218725
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-10(18)16-5-7-17(8-6-16)14(19)11-3-4-13(20-2)12(15)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyTUOMLERMVVNYDK-UHFFFAOYSA-N
XLogP1.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
1-[4-(4-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 110761401
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone (CID 51218725) is 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1Br.
What is the InChIKey of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is TUOMLERMVVNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-10(18)16-5-7-17(8-6-16)14(19)11-3-4-13(20-2)12(15)9-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone?
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 341.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51218725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).