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

C23H25BrN2O6 — CID 17073808

IUPAC2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C23H25BrN2O6/c1-2-30-20-9-8-16(14-18(20)24)23(29)26-11-10-25-22(28)19(26)15-21(27)32-13-12-31-17-6-4-3-5-7-17/h3-9,14,19H,2,10-13,15H2,1H3,(H,25,28)
InChIKeyMQSQILPTCMVOSI-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.80
Rot. Bonds9

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

2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17073808) has the molecular formula C23H25BrN2O6 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17073808
Molecular FormulaC23H25BrN2O6
Molecular Weight505.37 g/mol
Exact Mass504.09
IUPAC Name2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C23H25BrN2O6/c1-2-30-20-9-8-16(14-18(20)24)23(29)26-11-10-25-22(28)19(26)15-21(27)32-13-12-31-17-6-4-3-5-7-17/h3-9,14,19H,2,10-13,15H2,1H3,(H,25,28)
InChIKeyMQSQILPTCMVOSI-UHFFFAOYSA-N
XLogP2.80
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.80
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-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-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
propyl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17351672
2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17343427
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17073808) is 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br.
What is the InChIKey of 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is MQSQILPTCMVOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O6/c1-2-30-20-9-8-16(14-18(20)24)23(29)26-11-10-25-22(28)19(26)15-21(27)32-13-12-31-17-6-4-3-5-7-17/h3-9,14,19H,2,10-13,15H2,1H3,(H,25,28).
What are the key properties of 2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 505.37 g/mol, XLogP of 2.80, 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-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17073808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).