benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C25H29BrN2O5 — CID 17350142

IUPACbenzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H29BrN2O5/c1-25(2,3)18-9-10-21(19(26)13-18)32-16-22(29)28-12-11-27-24(31)20(28)14-23(30)33-15-17-7-5-4-6-8-17/h4-10,13,20H,11-12,14-16H2,1-3H3,(H,27,31)
InChIKeyJMNHLPMETOVFSG-UHFFFAOYSA-N
MW517.42 g/mol
LogP3.59
Rot. Bonds7

About benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17350142) has the molecular formula C25H29BrN2O5 and a molecular weight of 517.42 g/mol. Its IUPAC name is benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17350142
Molecular FormulaC25H29BrN2O5
Molecular Weight517.42 g/mol
Exact Mass516.13
IUPAC Namebenzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H29BrN2O5/c1-25(2,3)18-9-10-21(19(26)13-18)32-16-22(29)28-12-11-27-24(31)20(28)14-23(30)33-15-17-7-5-4-6-8-17/h4-10,13,20H,11-12,14-16H2,1-3H3,(H,27,31)
InChIKeyJMNHLPMETOVFSG-UHFFFAOYSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
benzyl 2-[(2R)-1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 40768017
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
methyl 2-[3-oxo-1-[2-(4-phenylmethoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005065
2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093272
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4927877
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17096888
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17189598
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17350142) is benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCc2ccccc2)c(Br)c1.
What is the InChIKey of benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JMNHLPMETOVFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5/c1-25(2,3)18-9-10-21(19(26)13-18)32-16-22(29)28-12-11-27-24(31)20(28)14-23(30)33-15-17-7-5-4-6-8-17/h4-10,13,20H,11-12,14-16H2,1-3H3,(H,27,31).
What are the key properties of benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 517.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17350142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).