butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C20H27BrN2O5 — CID 17096888

IUPACbutan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OC(C)CC)c(Br)c1
InChIInChI=1S/C20H27BrN2O5/c1-4-13(3)28-19(25)11-16-20(26)22-8-9-23(16)18(24)12-27-17-7-6-14(5-2)10-15(17)21/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3,(H,22,26)
InChIKeyWVBQRDQXSSVABQ-UHFFFAOYSA-N
MW455.35 g/mol
LogP2.45
Rot. Bonds8

About butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17096888) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17096888
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Namebutan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OC(C)CC)c(Br)c1
InChIInChI=1S/C20H27BrN2O5/c1-4-13(3)28-19(25)11-16-20(26)22-8-9-23(16)18(24)12-27-17-7-6-14(5-2)10-15(17)21/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3,(H,22,26)
InChIKeyWVBQRDQXSSVABQ-UHFFFAOYSA-N
XLogP2.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

butan-2-yl 2-[3-oxo-1-[2-(4-phenylphenoxy)acetyl]piperazin-2-yl]acetate
CID 17096909
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17189598
butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
CID 54792713
4-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600667
butan-2-yl 2-(3-oxo-1-tetradecanoylpiperazin-2-yl)acetate
CID 54789692
benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350142
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892
propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 54793418
butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17096908

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17096888) is butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCc1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OC(C)CC)c(Br)c1.
What is the InChIKey of butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WVBQRDQXSSVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5/c1-4-13(3)28-19(25)11-16-20(26)22-8-9-23(16)18(24)12-27-17-7-6-14(5-2)10-15(17)21/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3,(H,22,26).
What are the key properties of butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 455.35 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17096888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).