2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C27H33BrN2O6 — CID 4959536

IUPAC2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C27H33BrN2O6/c1-2-3-4-8-15-35-24-12-11-20(18-22(24)28)27(33)30-14-13-29-26(32)23(30)19-25(31)36-17-16-34-21-9-6-5-7-10-21/h5-7,9-12,18,23H,2-4,8,13-17,19H2,1H3,(H,29,32)
InChIKeyWCHZYMUJGQIVIJ-UHFFFAOYSA-N
MW561.47 g/mol
LogP4.36
Rot. Bonds13

About 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4959536) has the molecular formula C27H33BrN2O6 and a molecular weight of 561.47 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4959536
Molecular FormulaC27H33BrN2O6
Molecular Weight561.47 g/mol
Exact Mass560.15
IUPAC Name2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C27H33BrN2O6/c1-2-3-4-8-15-35-24-12-11-20(18-22(24)28)27(33)30-14-13-29-26(32)23(30)19-25(31)36-17-16-34-21-9-6-5-7-10-21/h5-7,9-12,18,23H,2-4,8,13-17,19H2,1H3,(H,29,32)
InChIKeyWCHZYMUJGQIVIJ-UHFFFAOYSA-N
XLogP4.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17343427
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 4959536) is 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br.
What is the InChIKey of 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is WCHZYMUJGQIVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O6/c1-2-3-4-8-15-35-24-12-11-20(18-22(24)28)27(33)30-14-13-29-26(32)23(30)19-25(31)36-17-16-34-21-9-6-5-7-10-21/h5-7,9-12,18,23H,2-4,8,13-17,19H2,1H3,(H,29,32).
What are the key properties of 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 561.47 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).