2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone

C14H18BrClN2O — CID 63395536

IUPAC2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(CCCl)CC1
InChIInChI=1S/C14H18BrClN2O/c15-13-3-1-12(2-4-13)11-14(19)18-9-7-17(6-5-16)8-10-18/h1-4H,5-11H2
InChIKeyDRCPYCHMOIRMPQ-UHFFFAOYSA-N
MW345.67 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone

2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone (PubChem CID 63395536) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
PubChem CID63395536
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(CCCl)CC1
InChIInChI=1S/C14H18BrClN2O/c15-13-3-1-12(2-4-13)11-14(19)18-9-7-17(6-5-16)8-10-18/h1-4H,5-11H2
InChIKeyDRCPYCHMOIRMPQ-UHFFFAOYSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37404700
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040025
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
N-benzyl-2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]acetamide
CID 34436116

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone (CID 63395536) is 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCN(CCCl)CC1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone?
The InChIKey is DRCPYCHMOIRMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c15-13-3-1-12(2-4-13)11-14(19)18-9-7-17(6-5-16)8-10-18/h1-4H,5-11H2.
What are the key properties of 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone has a molecular weight of 345.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 63395536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).