phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C25H27N3O5 — CID 22782364

IUPACphenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C25H27N3O5/c1-2-26-12-14-27(15-13-26)21-16-23(30)28(24(21)31)20-10-8-19(9-11-20)25(32)33-17-22(29)18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChIKeyPEIQKOMDYRSUQP-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.00
Rot. Bonds7

About phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 22782364) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID22782364
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namephenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C25H27N3O5/c1-2-26-12-14-27(15-13-26)21-16-23(30)28(24(21)31)20-10-8-19(9-11-20)25(32)33-17-22(29)18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChIKeyPEIQKOMDYRSUQP-UHFFFAOYSA-N
XLogP2.00
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172724
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170219
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170739
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 22782364) is phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is CCN1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)CC1.
What is the InChIKey of phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PEIQKOMDYRSUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-26-12-14-27(15-13-26)21-16-23(30)28(24(21)31)20-10-8-19(9-11-20)25(32)33-17-22(29)18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3.
What are the key properties of phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 449.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22782364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).