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

C24H27BrN2O7 — CID 17356407

IUPAC2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C24H27BrN2O7/c1-31-11-12-33-21-8-7-17(15-19(21)25)24(30)27-10-9-26-23(29)20(27)16-22(28)34-14-13-32-18-5-3-2-4-6-18/h2-8,15,20H,9-14,16H2,1H3,(H,26,29)
InChIKeyBOZVGMFWKIOGPQ-UHFFFAOYSA-N
MW535.39 g/mol
LogP2.43
Rot. Bonds11

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

2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17356407) has the molecular formula C24H27BrN2O7 and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17356407
Molecular FormulaC24H27BrN2O7
Molecular Weight535.39 g/mol
Exact Mass534.10
IUPAC Name2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C24H27BrN2O7/c1-31-11-12-33-21-8-7-17(15-19(21)25)24(30)27-10-9-26-23(29)20(27)16-22(28)34-14-13-32-18-5-3-2-4-6-18/h2-8,15,20H,9-14,16H2,1H3,(H,26,29)
InChIKeyBOZVGMFWKIOGPQ-UHFFFAOYSA-N
XLogP2.43
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
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
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
propyl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17351672
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17357291
2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17343427
2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17133110
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (CID 17356407) is 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is COCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br.
What is the InChIKey of 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BOZVGMFWKIOGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O7/c1-31-11-12-33-21-8-7-17(15-19(21)25)24(30)27-10-9-26-23(29)20(27)16-22(28)34-14-13-32-18-5-3-2-4-6-18/h2-8,15,20H,9-14,16H2,1H3,(H,26,29).
What are the key properties of 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 535.39 g/mol, XLogP of 2.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17356407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).