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

C26H31BrN2O6 — CID 17350155

IUPAC2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C26H31BrN2O6/c1-26(2,3)18-9-10-22(20(27)15-18)35-17-23(30)29-12-11-28-25(32)21(29)16-24(31)34-14-13-33-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,28,32)
InChIKeyWXANTPCPNBDSQK-UHFFFAOYSA-N
MW547.45 g/mol
LogP3.46
Rot. Bonds9

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

2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17350155) has the molecular formula C26H31BrN2O6 and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17350155
Molecular FormulaC26H31BrN2O6
Molecular Weight547.45 g/mol
Exact Mass546.14
IUPAC Name2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C26H31BrN2O6/c1-26(2,3)18-9-10-22(20(27)15-18)35-17-23(30)29-12-11-28-25(32)21(29)16-24(31)34-14-13-33-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,28,32)
InChIKeyWXANTPCPNBDSQK-UHFFFAOYSA-N
XLogP3.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350142
2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093272
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
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
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
CID 54794777
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17189598

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17350155) is 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 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)OCCOc2ccccc2)c(Br)c1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WXANTPCPNBDSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O6/c1-26(2,3)18-9-10-22(20(27)15-18)35-17-23(30)29-12-11-28-25(32)21(29)16-24(31)34-14-13-33-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,28,32).
What are the key properties of 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 547.45 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17350155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).