4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide

C25H30N4O3 — CID 98184882

IUPAC4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N4O3/c1-18(28-11-13-29(14-12-28)22-5-3-2-4-6-22)17-26-24(31)20-9-7-19(8-10-20)15-21-16-23(30)27-25(21)32/h2-10,18,21H,11-17H2,1H3,(H,26,31)(H,27,30,32)/t18-,21+/m1/s1
InChIKeyJQHJDEHVDMZRGK-NQIIRXRSSA-N
MW434.54 g/mol
LogP1.83
Rot. Bonds7

About 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide

4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 98184882) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID98184882
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N4O3/c1-18(28-11-13-29(14-12-28)22-5-3-2-4-6-22)17-26-24(31)20-9-7-19(8-10-20)15-21-16-23(30)27-25(21)32/h2-10,18,21H,11-17H2,1H3,(H,26,31)(H,27,30,32)/t18-,21+/m1/s1
InChIKeyJQHJDEHVDMZRGK-NQIIRXRSSA-N
XLogP1.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 98184882) is 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide is C[C@H](CNC(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is JQHJDEHVDMZRGK-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(28-11-13-29(14-12-28)22-5-3-2-4-6-22)17-26-24(31)20-9-7-19(8-10-20)15-21-16-23(30)27-25(21)32/h2-10,18,21H,11-17H2,1H3,(H,26,31)(H,27,30,32)/t18-,21+/m1/s1.
What are the key properties of 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide?
4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 98184882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).