5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

C25H36N2O4 — CID 26339834

About 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 26339834) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 26339834
• Molecular Formula: C25H36N2O4
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.27
• IUPAC Name: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
• SMILES: CCC(CC)CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1
• InChI: InChI=1S/C25H36N2O4/c1-3-18(4-2)17-27-11-9-25(29,10-12-27)20-7-8-22-19(14-20)15-23(31-22)24(28)26-16-21-6-5-13-30-21/h7-8,14-15,18,21,29H,3-6,9-13,16-17H2,1-2H3,(H,26,28)/t21-/m0/s1
• InChIKey: XHPJMMRFBKKUKY-NRFANRHFSA-N
• XLogP: 4.06
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 26339834) is 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is CCC(CC)CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1.

What is the InChIKey of 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

The InChIKey is XHPJMMRFBKKUKY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-3-18(4-2)17-27-11-9-25(29,10-12-27)20-7-8-22-19(14-20)15-23(31-22)24(28)26-16-21-6-5-13-30-21/h7-8,14-15,18,21,29H,3-6,9-13,16-17H2,1-2H3,(H,26,28)/t21-/m0/s1.

What are the key properties of 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 428.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26339834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).