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

C28H36N2O5 — CID 4950718

IUPAC2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C28H36N2O5/c1-2-3-4-5-9-19-34-24-14-12-23(13-15-24)28(33)30-18-17-29-27(32)25(30)21-26(31)35-20-16-22-10-7-6-8-11-22/h6-8,10-15,25H,2-5,9,16-21H2,1H3,(H,29,32)
InChIKeySMXFXAPHHLZVAT-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.15
Rot. Bonds13

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

2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4950718) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4950718
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C28H36N2O5/c1-2-3-4-5-9-19-34-24-14-12-23(13-15-24)28(33)30-18-17-29-27(32)25(30)21-26(31)35-20-16-22-10-7-6-8-11-22/h6-8,10-15,25H,2-5,9,16-21H2,1H3,(H,29,32)
InChIKeySMXFXAPHHLZVAT-UHFFFAOYSA-N
XLogP4.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.15
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-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
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-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 4950718) is 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is SMXFXAPHHLZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-2-3-4-5-9-19-34-24-14-12-23(13-15-24)28(33)30-18-17-29-27(32)25(30)21-26(31)35-20-16-22-10-7-6-8-11-22/h6-8,10-15,25H,2-5,9,16-21H2,1H3,(H,29,32).
What are the key properties of 2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 4.15, 13 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-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4950718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).