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

C15H19BrN2O3 — CID 110799749

IUPAC1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C15H19BrN2O3/c1-3-14(19)17-6-8-18(9-7-17)15(20)11-4-5-13(21-2)12(16)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyYXMXEADWHGBLBM-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.15
Rot. Bonds3

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

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 110799749) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID110799749
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C15H19BrN2O3/c1-3-14(19)17-6-8-18(9-7-17)15(20)11-4-5-13(21-2)12(16)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyYXMXEADWHGBLBM-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
[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)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one (CID 110799749) is 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is YXMXEADWHGBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-3-14(19)17-6-8-18(9-7-17)15(20)11-4-5-13(21-2)12(16)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 355.23 g/mol, XLogP of 2.15, 3 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]propan-1-one is sourced from PubChem (CID 110799749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).