3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

C25H29BrN2O6 — CID 17357291

IUPAC3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C25H29BrN2O6/c1-32-14-15-33-22-10-9-19(26)16-20(22)25(31)28-12-11-27-24(30)21(28)17-23(29)34-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3,(H,27,30)
InChIKeyWCXVAPGLUQRYSI-UHFFFAOYSA-N
MW533.42 g/mol
LogP2.98
Rot. Bonds11

About 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17357291) has the molecular formula C25H29BrN2O6 and a molecular weight of 533.42 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17357291
Molecular FormulaC25H29BrN2O6
Molecular Weight533.42 g/mol
Exact Mass532.12
IUPAC Name3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C25H29BrN2O6/c1-32-14-15-33-22-10-9-19(26)16-20(22)25(31)28-12-11-27-24(30)21(28)17-23(29)34-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3,(H,27,30)
InChIKeyWCXVAPGLUQRYSI-UHFFFAOYSA-N
XLogP2.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 52.98
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-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17343427
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
3-phenylpropyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122760
2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17046717
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
2-methylpropyl 2-[3-oxo-1-[2-(2-phenylethoxy)benzoyl]piperazin-2-yl]acetate
CID 19628199
3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791820
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (CID 17357291) is 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is COCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WCXVAPGLUQRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O6/c1-32-14-15-33-22-10-9-19(26)16-20(22)25(31)28-12-11-27-24(30)21(28)17-23(29)34-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3,(H,27,30).
What are the key properties of 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 533.42 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17357291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).