ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate

C17H23BrN2O4 — CID 1080836

IUPACethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1
InChIInChI=1S/C17H23BrN2O4/c1-4-23-17(22)20-7-5-19(6-8-20)15(21)11-24-14-9-12(2)16(18)13(3)10-14/h9-10H,4-8,11H2,1-3H3
InChIKeyCTMKYHOYEPGRSS-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.75
Rot. Bonds4

About ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 1080836) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID1080836
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Nameethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1
InChIInChI=1S/C17H23BrN2O4/c1-4-23-17(22)20-7-5-19(6-8-20)15(21)11-24-14-9-12(2)16(18)13(3)10-14/h9-10H,4-8,11H2,1-3H3
InChIKeyCTMKYHOYEPGRSS-UHFFFAOYSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 6939194
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
ethyl 4-[2-(3-carbamoylphenoxy)acetyl]piperazine-1-carboxylate
CID 51088119
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568813
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate (CID 1080836) is ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is CTMKYHOYEPGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-4-23-17(22)20-7-5-19(6-8-20)15(21)11-24-14-9-12(2)16(18)13(3)10-14/h9-10H,4-8,11H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1080836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).