3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride

C30H35Cl2N3O4 — CID 163342817

About 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride

3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride (PubChem CID 163342817) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride
• PubChem CID: 163342817
• Molecular Formula: C30H35Cl2N3O4
• Molecular Weight: 572.53 g/mol
• Exact Mass: 571.20
• IUPAC Name: 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride
• SMILES: COc1ccccc1N1CCN(CCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1.Cl.Cl.O
• InChI: InChI=1S/C30H31N3O3.2ClH.H2O/c1-36-27-15-9-8-14-26(27)32-19-16-31(17-20-32)18-21-33-28(34)22-25(30(33)35)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24;;;/h2-15H,16-22H2,1H3;2*1H;1H2
• InChIKey: WMMIJSUUFUYGET-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 84.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride?

The IUPAC name of 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride (CID 163342817) is 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride.

What is the SMILES notation for 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride?

The canonical SMILES for 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride is COc1ccccc1N1CCN(CCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1.Cl.Cl.O.

What is the InChIKey of 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride?

The InChIKey is WMMIJSUUFUYGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3.2ClH.H2O/c1-36-27-15-9-8-14-26(27)32-19-16-31(17-20-32)18-21-33-28(34)22-25(30(33)35)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24;;;/h2-15H,16-22H2,1H3;2*1H;1H2.

What are the key properties of 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride?

3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride has a molecular weight of 572.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride is sourced from PubChem (CID 163342817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).