3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride

C31H33Cl2N3O2 — CID 11948776

About 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride

3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride (PubChem CID 11948776) has the molecular formula C31H33Cl2N3O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride
• PubChem CID: 11948776
• Molecular Formula: C31H33Cl2N3O2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 549.19
• IUPAC Name: 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride
• SMILES: Cl.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C31H32ClN3O2.ClH/c32-26-14-9-15-27(22-26)34-20-18-33(19-21-34)16-7-8-17-35-29(36)23-28(31(35)37)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25;/h1-6,9-15,22H,7-8,16-21,23H2;1H
• InChIKey: URDXPXQQHVBCAY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride?

The IUPAC name of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride (CID 11948776) is 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride.

What is the SMILES notation for 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride?

The canonical SMILES for 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride is Cl.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride?

The InChIKey is URDXPXQQHVBCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O2.ClH/c32-26-14-9-15-27(22-26)34-20-18-33(19-21-34)16-7-8-17-35-29(36)23-28(31(35)37)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25;/h1-6,9-15,22H,7-8,16-21,23H2;1H.

What are the key properties of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride?

3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 550.53 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 11948776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).