2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate

C24H28N2O6 — CID 4960091

IUPAC2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
SMILESCCCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C24H28N2O6/c1-2-13-30-20-10-6-7-18(16-20)24(29)26-12-11-25-23(28)21(26)17-22(27)32-15-14-31-19-8-4-3-5-9-19/h3-10,16,21H,2,11-15,17H2,1H3,(H,25,28)
InChIKeyAFSMOJFWCGIRPG-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.43
Rot. Bonds10

About 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate

2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate (PubChem CID 4960091) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
PubChem CID4960091
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
SMILESCCCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C24H28N2O6/c1-2-13-30-20-10-6-7-18(16-20)24(29)26-12-11-25-23(28)21(26)17-22(27)32-15-14-31-19-8-4-3-5-9-19/h3-10,16,21H,2,11-15,17H2,1H3,(H,25,28)
InChIKeyAFSMOJFWCGIRPG-UHFFFAOYSA-N
XLogP2.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.43
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-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
benzyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960076
2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
propan-2-yl 2-[3-oxo-1-[3-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4955022
2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4981763
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
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-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17133110
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate (CID 4960091) is 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate is CCCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c1.
What is the InChIKey of 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate?
The InChIKey is AFSMOJFWCGIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-2-13-30-20-10-6-7-18(16-20)24(29)26-12-11-25-23(28)21(26)17-22(27)32-15-14-31-19-8-4-3-5-9-19/h3-10,16,21H,2,11-15,17H2,1H3,(H,25,28).
What are the key properties of 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate?
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate has a molecular weight of 440.50 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 4960091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).