1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C15H21BrN2O2 — CID 80660719

IUPAC1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(CCBr)CC2)cc1
InChIInChI=1S/C15H21BrN2O2/c1-20-14-4-2-13(3-5-14)12-15(19)18-10-8-17(7-6-16)9-11-18/h2-5H,6-12H2,1H3
InChIKeyFMWJCGOZWXRCIB-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.78
Rot. Bonds5

About 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 80660719) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID80660719
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(CCBr)CC2)cc1
InChIInChI=1S/C15H21BrN2O2/c1-20-14-4-2-13(3-5-14)12-15(19)18-10-8-17(7-6-16)9-11-18/h2-5H,6-12H2,1H3
InChIKeyFMWJCGOZWXRCIB-UHFFFAOYSA-N
XLogP1.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
2-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 113073361
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113073801
2-(4-chlorophenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 113074346
tert-butyl 3-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanoate
CID 56799349
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 80665628
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
3-methoxy-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108534028
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 80660719) is 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(CCBr)CC2)cc1.
What is the InChIKey of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is FMWJCGOZWXRCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-20-14-4-2-13(3-5-14)12-15(19)18-10-8-17(7-6-16)9-11-18/h2-5H,6-12H2,1H3.
What are the key properties of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 341.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 80660719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).