ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride

C36H54Cl2N6O5 — CID 172885436

About ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride

ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride (PubChem CID 172885436) has the molecular formula C36H54Cl2N6O5 and a molecular weight of 721.77 g/mol. Its IUPAC name is ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride.

Molecular Properties

• Compound Name: ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride
• PubChem CID: 172885436
• Molecular Formula: C36H54Cl2N6O5
• Molecular Weight: 721.77 g/mol
• Exact Mass: 720.35
• IUPAC Name: ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride
• SMILES: CCO.Cc1ccc(N2CCN(C(=O)CN3CCCC3=O)CC2)cc1.Cc1ccc(N2CCN(C(=O)CN3CCCC3=O)CC2)cc1.Cl.Cl
• InChI: InChI=1S/2C17H23N3O2.C2H6O.2ClH/c2*1-14-4-6-15(7-5-14)18-9-11-19(12-10-18)17(22)13-20-8-2-3-16(20)21;1-2-3;;/h2*4-7H,2-3,8-13H2,1H3;3H,2H2,1H3;2*1H
• InChIKey: QRZAQXDIXMJYQZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.77
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride?

The IUPAC name of ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride (CID 172885436) is ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride.

What is the SMILES notation for ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride?

The canonical SMILES for ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride is CCO.Cc1ccc(N2CCN(C(=O)CN3CCCC3=O)CC2)cc1.Cc1ccc(N2CCN(C(=O)CN3CCCC3=O)CC2)cc1.Cl.Cl.

What is the InChIKey of ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride?

The InChIKey is QRZAQXDIXMJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H23N3O2.C2H6O.2ClH/c2*1-14-4-6-15(7-5-14)18-9-11-19(12-10-18)17(22)13-20-8-2-3-16(20)21;1-2-3;;/h2*4-7H,2-3,8-13H2,1H3;3H,2H2,1H3;2*1H.

What are the key properties of ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride?

ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride has a molecular weight of 721.77 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;bis(1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one);dihydrochloride is sourced from PubChem (CID 172885436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).