2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C27H34N2O5 — CID 4933759

IUPAC2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C27H34N2O5/c1-2-3-4-8-18-33-23-13-11-22(12-14-23)27(32)29-17-16-28-26(31)24(29)20-25(30)34-19-15-21-9-6-5-7-10-21/h5-7,9-14,24H,2-4,8,15-20H2,1H3,(H,28,31)
InChIKeyTZHZHDXQZRSGIG-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.76
Rot. Bonds12

About 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4933759) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4933759
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C27H34N2O5/c1-2-3-4-8-18-33-23-13-11-22(12-14-23)27(32)29-17-16-28-26(31)24(29)20-25(30)34-19-15-21-9-6-5-7-10-21/h5-7,9-14,24H,2-4,8,15-20H2,1H3,(H,28,31)
InChIKeyTZHZHDXQZRSGIG-UHFFFAOYSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933705
2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 4933759) is 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is TZHZHDXQZRSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-2-3-4-8-18-33-23-13-11-22(12-14-23)27(32)29-17-16-28-26(31)24(29)20-25(30)34-19-15-21-9-6-5-7-10-21/h5-7,9-14,24H,2-4,8,15-20H2,1H3,(H,28,31).
What are the key properties of 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 466.58 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).