2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C25H30N2O6 — CID 4956556

IUPAC2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C25H30N2O6/c1-2-3-14-31-21-11-7-8-19(17-21)25(30)27-13-12-26-24(29)22(27)18-23(28)33-16-15-32-20-9-5-4-6-10-20/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,26,29)
InChIKeyWSKPHQIXDLEGMB-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.82
Rot. Bonds11

About 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4956556) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4956556
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C25H30N2O6/c1-2-3-14-31-21-11-7-8-19(17-21)25(30)27-13-12-26-24(29)22(27)18-23(28)33-16-15-32-20-9-5-4-6-10-20/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,26,29)
InChIKeyWSKPHQIXDLEGMB-UHFFFAOYSA-N
XLogP2.82
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.82
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-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
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
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
propan-2-yl 2-[3-oxo-1-[3-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4955022
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4981763
2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 4956556) is 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)c1.
What is the InChIKey of 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is WSKPHQIXDLEGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-2-3-14-31-21-11-7-8-19(17-21)25(30)27-13-12-26-24(29)22(27)18-23(28)33-16-15-32-20-9-5-4-6-10-20/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,26,29).
What are the key properties of 2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 454.52 g/mol, XLogP of 2.82, 11 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-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4956556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).