ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C24H27N3O4 — CID 2877634

IUPACethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-2-31-24(30)19-8-10-20(11-9-19)27-22(28)16-21(23(27)29)26-14-12-25(13-15-26)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChIKeyPEFPRACWPOPOFU-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.31
Rot. Bonds6

About ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2877634) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2877634
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-2-31-24(30)19-8-10-20(11-9-19)27-22(28)16-21(23(27)29)26-14-12-25(13-15-26)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChIKeyPEFPRACWPOPOFU-UHFFFAOYSA-N
XLogP2.31
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2877634) is ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PEFPRACWPOPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-31-24(30)19-8-10-20(11-9-19)27-22(28)16-21(23(27)29)26-14-12-25(13-15-26)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3.
What are the key properties of ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2877634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).