3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine

C34H40N4O2 — CID 58669545

About 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine

3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine (PubChem CID 58669545) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine.

Molecular Properties

• Compound Name: 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine
• PubChem CID: 58669545
• Molecular Formula: C34H40N4O2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.32
• IUPAC Name: 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine
• SMILES: CCc1cccc(CC)c1-c1nc(-c2cccnc2)c(CN2CCCCC2c2ccc3c(c2)OCCO3)n1CC
• InChI: InChI=1S/C34H40N4O2/c1-4-24-11-9-12-25(5-2)32(24)34-36-33(27-13-10-17-35-22-27)29(38(34)6-3)23-37-18-8-7-14-28(37)26-15-16-30-31(21-26)40-20-19-39-30/h9-13,15-17,21-22,28H,4-8,14,18-20,23H2,1-3H3
• InChIKey: KLMLRUVJDIUODO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine?

The IUPAC name of 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine (CID 58669545) is 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine.

What is the SMILES notation for 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine?

The canonical SMILES for 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine is CCc1cccc(CC)c1-c1nc(-c2cccnc2)c(CN2CCCCC2c2ccc3c(c2)OCCO3)n1CC.

What is the InChIKey of 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine?

The InChIKey is KLMLRUVJDIUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-4-24-11-9-12-25(5-2)32(24)34-36-33(27-13-10-17-35-22-27)29(38(34)6-3)23-37-18-8-7-14-28(37)26-15-16-30-31(21-26)40-20-19-39-30/h9-13,15-17,21-22,28H,4-8,14,18-20,23H2,1-3H3.

What are the key properties of 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine?

3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine has a molecular weight of 536.72 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,6-diethylphenyl)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]methyl]-1-ethylimidazol-4-yl]pyridine is sourced from PubChem (CID 58669545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).