1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride

C25H35Cl2FN4O2 — CID 52940568

About 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride

1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride (PubChem CID 52940568) has the molecular formula C25H35Cl2FN4O2 and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride
• PubChem CID: 52940568
• Molecular Formula: C25H35Cl2FN4O2
• Molecular Weight: 513.49 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride
• SMILES: CN1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4ccccc43)CC2)C1=O.Cl.Cl.O
• InChI: InChI=1S/C25H31FN4O.2ClH.H2O/c1-27-10-14-30(25(27)31)17-13-28-11-15-29(16-12-28)24-18-23(19-6-8-20(26)9-7-19)21-4-2-3-5-22(21)24;;;/h2-9,23-24H,10-18H2,1H3;2*1H;1H2
• InChIKey: MDYKYTHLKYGVGT-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 61.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride?

The IUPAC name of 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride (CID 52940568) is 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride.

What is the SMILES notation for 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride?

The canonical SMILES for 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride is CN1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4ccccc43)CC2)C1=O.Cl.Cl.O.

What is the InChIKey of 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride?

The InChIKey is MDYKYTHLKYGVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O.2ClH.H2O/c1-27-10-14-30(25(27)31)17-13-28-11-15-29(16-12-28)24-18-23(19-6-8-20(26)9-7-19)21-4-2-3-5-22(21)24;;;/h2-9,23-24H,10-18H2,1H3;2*1H;1H2.

What are the key properties of 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride?

1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride has a molecular weight of 513.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;hydrate;dihydrochloride is sourced from PubChem (CID 52940568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).