[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C31H30ClN3O5 — CID 21170123

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170123) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21170123
• Molecular Formula: C31H30ClN3O5
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.19
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)CC(NC3CCN(Cc4ccccc4)CC3)C2=O)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H30ClN3O5/c32-24-10-6-22(7-11-24)28(36)20-40-31(39)23-8-12-26(13-9-23)35-29(37)18-27(30(35)38)33-25-14-16-34(17-15-25)19-21-4-2-1-3-5-21/h1-13,25,27,33H,14-20H2
• InChIKey: ONHABJRUQQONSP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170123) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(NC3CCN(Cc4ccccc4)CC3)C2=O)cc1)c1ccc(Cl)cc1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is ONHABJRUQQONSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c32-24-10-6-22(7-11-24)28(36)20-40-31(39)23-8-12-26(13-9-23)35-29(37)18-27(30(35)38)33-25-14-16-34(17-15-25)19-21-4-2-1-3-5-21/h1-13,25,27,33H,14-20H2.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 560.05 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).