ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate

C14H18BrClN2O2 — CID 83230459

IUPACethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate
SMILESCCOC(=O)C(c1ccc(Cl)c(Br)c1)N1CCNCC1
InChIInChI=1S/C14H18BrClN2O2/c1-2-20-14(19)13(18-7-5-17-6-8-18)10-3-4-12(16)11(15)9-10/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeyJADAKEGJAJXKLA-UHFFFAOYSA-N
MW361.67 g/mol
LogP2.61
Rot. Bonds4

About ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate

ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate (PubChem CID 83230459) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate
PubChem CID83230459
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Nameethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate
SMILESCCOC(=O)C(c1ccc(Cl)c(Br)c1)N1CCNCC1
InChIInChI=1S/C14H18BrClN2O2/c1-2-20-14(19)13(18-7-5-17-6-8-18)10-3-4-12(16)11(15)9-10/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeyJADAKEGJAJXKLA-UHFFFAOYSA-N
XLogP2.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158234
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698
ethyl 2-(6-methyl-3-pyridinyl)-2-piperazin-1-ylacetate
CID 104822559
ethyl 2-amino-2-(3-bromo-4-chlorophenyl)acetate
CID 83229955
ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 114843687
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate?
The IUPAC name of ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate (CID 83230459) is ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate?
The canonical SMILES for ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate is CCOC(=O)C(c1ccc(Cl)c(Br)c1)N1CCNCC1.
What is the InChIKey of ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate?
The InChIKey is JADAKEGJAJXKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c1-2-20-14(19)13(18-7-5-17-6-8-18)10-3-4-12(16)11(15)9-10/h3-4,9,13,17H,2,5-8H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate?
ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate has a molecular weight of 361.67 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate is sourced from PubChem (CID 83230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).