3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C26H32N2O5 — CID 42426956

IUPAC3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C26H32N2O5/c1-2-3-17-32-22-13-11-21(12-14-22)26(31)28-16-15-27-25(30)23(28)19-24(29)33-18-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-14,23H,2-3,7,10,15-19H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeySUERVNDTLIQRQX-HSZRJFAPSA-N
MW452.55 g/mol
LogP3.37
Rot. Bonds11

About 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 42426956) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID42426956
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C26H32N2O5/c1-2-3-17-32-22-13-11-21(12-14-22)26(31)28-16-15-27-25(30)23(28)19-24(29)33-18-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-14,23H,2-3,7,10,15-19H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeySUERVNDTLIQRQX-HSZRJFAPSA-N
XLogP3.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.37
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
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
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
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
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
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 42426956) is 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is SUERVNDTLIQRQX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-2-3-17-32-22-13-11-21(12-14-22)26(31)28-16-15-27-25(30)23(28)19-24(29)33-18-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-14,23H,2-3,7,10,15-19H2,1H3,(H,27,30)/t23-/m1/s1.
What are the key properties of 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 452.55 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 42426956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).