benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

C24H28N2O5 — CID 4953360

IUPACbenzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccc(OC(C)C(=O)N2CCNC(=O)C2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O5/c1-3-18-9-11-20(12-10-18)31-17(2)24(29)26-14-13-25-23(28)21(26)15-22(27)30-16-19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,28)
InChIKeyXHHRFXOSXSTNAN-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.48
Rot. Bonds8

About benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4953360) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4953360
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namebenzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccc(OC(C)C(=O)N2CCNC(=O)C2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O5/c1-3-18-9-11-20(12-10-18)31-17(2)24(29)26-14-13-25-23(28)21(26)15-22(27)30-16-19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,28)
InChIKeyXHHRFXOSXSTNAN-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(2R)-1-[(2R)-2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9236802
propyl 2-[(2S)-1-[(2S)-2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9236888
benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9297508
methyl 2-[(2S)-1-[(2S)-2-(4-methylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 94182170
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4927877
benzyl 2-[1-[2-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4945449
benzyl 2-[(2R)-1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 40768017
benzyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960076
benzyl 2-[(2R)-1-cyclopentyl-3-oxopiperazin-2-yl]acetate
CID 42426678
ethyl (E)-4-oxo-4-[[3-oxo-2-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbothioyl]amino]but-2-enoate
CID 6233076
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
propyl 2-[3-oxo-1-(4-propan-2-yloxybenzoyl)piperazin-2-yl]acetate
CID 4951912

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (CID 4953360) is benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is CCc1ccc(OC(C)C(=O)N2CCNC(=O)C2CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is XHHRFXOSXSTNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-18-9-11-20(12-10-18)31-17(2)24(29)26-14-13-25-23(28)21(26)15-22(27)30-16-19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,28).
What are the key properties of benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4953360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).