3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C28H42N6O4 — CID 167243097

About 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167243097) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167243097
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCN1CCN(CCCOC2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
• InChI: InChI=1S/C28H42N6O4/c1-3-31-14-16-32(17-15-31)11-4-18-38-22-9-12-33(13-10-22)20-21-5-6-23-25(19-21)30(2)28(37)34(23)24-7-8-26(35)29-27(24)36/h5-6,19,22,24H,3-4,7-18,20H2,1-2H3,(H,29,35,36)
• InChIKey: ATHKICSDBPLIGZ-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167243097) is 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCN1CCN(CCCOC2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.

What is the InChIKey of 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ATHKICSDBPLIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-3-31-14-16-32(17-15-31)11-4-18-38-22-9-12-33(13-10-22)20-21-5-6-23-25(19-21)30(2)28(37)34(23)24-7-8-26(35)29-27(24)36/h5-6,19,22,24H,3-4,7-18,20H2,1-2H3,(H,29,35,36).

What are the key properties of 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 526.68 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[3-(4-ethylpiperazin-1-yl)propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167243097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).