2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

C26H32N2O5 — CID 4981763

IUPAC2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C26H32N2O5/c1-19(2)11-15-32-22-10-6-9-21(17-22)26(31)28-14-13-27-25(30)23(28)18-24(29)33-16-12-20-7-4-3-5-8-20/h3-10,17,19,23H,11-16,18H2,1-2H3,(H,27,30)
InChIKeyWABLTENOAOZZEG-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.23
Rot. Bonds10

About 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4981763) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4981763
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C26H32N2O5/c1-19(2)11-15-32-22-10-6-9-21(17-22)26(31)28-14-13-27-25(30)23(28)18-24(29)33-16-12-20-7-4-3-5-8-20/h3-10,17,19,23H,11-16,18H2,1-2H3,(H,27,30)
InChIKeyWABLTENOAOZZEG-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
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-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
propan-2-yl 2-[3-oxo-1-[3-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4955022
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17133110
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
2-methylpropyl 2-[3-oxo-1-[2-(2-phenylethoxy)benzoyl]piperazin-2-yl]acetate
CID 19628199
3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
CID 17079792

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (CID 4981763) is 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WABLTENOAOZZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-19(2)11-15-32-22-10-6-9-21(17-22)26(31)28-14-13-27-25(30)23(28)18-24(29)33-16-12-20-7-4-3-5-8-20/h3-10,17,19,23H,11-16,18H2,1-2H3,(H,27,30).
What are the key properties of 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 452.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4981763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).