3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide

C26H32N2O2 — CID 35345195

About 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide

3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide (PubChem CID 35345195) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 35345195
• Molecular Formula: C26H32N2O2
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.25
• IUPAC Name: 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc([C@@H](CNC(=O)c2oc3cc(C)cc(C)c3c2C)N2CCCCC2)cc1
• InChI: InChI=1S/C26H32N2O2/c1-17-8-10-21(11-9-17)22(28-12-6-5-7-13-28)16-27-26(29)25-20(4)24-19(3)14-18(2)15-23(24)30-25/h8-11,14-15,22H,5-7,12-13,16H2,1-4H3,(H,27,29)/t22-/m1/s1
• InChIKey: ZIXAXSPDRNRZQH-JOCHJYFZSA-N
• XLogP: 5.62
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide (CID 35345195) is 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide is Cc1ccc([C@@H](CNC(=O)c2oc3cc(C)cc(C)c3c2C)N2CCCCC2)cc1.

What is the InChIKey of 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide?

The InChIKey is ZIXAXSPDRNRZQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-17-8-10-21(11-9-17)22(28-12-6-5-7-13-28)16-27-26(29)25-20(4)24-19(3)14-18(2)15-23(24)30-25/h8-11,14-15,22H,5-7,12-13,16H2,1-4H3,(H,27,29)/t22-/m1/s1.

What are the key properties of 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide?

3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide has a molecular weight of 404.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35345195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).