2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C27H33BrN2O6 — CID 17343427

IUPAC2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C27H33BrN2O6/c1-2-3-4-8-15-35-24-12-11-20(28)18-22(24)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)
InChIKeyCPNUJLHMFZTGIQ-UHFFFAOYSA-N
MW561.47 g/mol
LogP4.36
Rot. Bonds13

About 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17343427) has the molecular formula C27H33BrN2O6 and a molecular weight of 561.47 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17343427
Molecular FormulaC27H33BrN2O6
Molecular Weight561.47 g/mol
Exact Mass560.15
IUPAC Name2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C27H33BrN2O6/c1-2-3-4-8-15-35-24-12-11-20(28)18-22(24)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)
InChIKeyCPNUJLHMFZTGIQ-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'}

Analyze 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536
3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17357291
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
decyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122807
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
cyclohexyl 2-[(2R)-1-(5-bromo-2-propoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42427093
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17046717
2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17351093

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17343427) is 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is CPNUJLHMFZTGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O6/c1-2-3-4-8-15-35-24-12-11-20(28)18-22(24)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-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-(5-bromo-2-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-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17343427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).