4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide

C25H30N2O4 — CID 7454157

About 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide

4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 7454157) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 7454157
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4C[C@@H](C)O[C@@H](C)C4)c23)c(C)c1
• InChI: InChI=1S/C25H30N2O4/c1-14-6-7-20(15(2)10-14)26-25(29)23-18(5)31-22-9-8-21(28)19(24(22)23)13-27-11-16(3)30-17(4)12-27/h6-10,16-17,28H,11-13H2,1-5H3,(H,26,29)/t16-,17+
• InChIKey: SLLJZWUISMLRTR-CALCHBBNSA-N
• XLogP: 4.93
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide (CID 7454157) is 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide is Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4C[C@@H](C)O[C@@H](C)C4)c23)c(C)c1.

What is the InChIKey of 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?

The InChIKey is SLLJZWUISMLRTR-CALCHBBNSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-14-6-7-20(15(2)10-14)26-25(29)23-18(5)31-22-9-8-21(28)19(24(22)23)13-27-11-16(3)30-17(4)12-27/h6-10,16-17,28H,11-13H2,1-5H3,(H,26,29)/t16-,17+.

What are the key properties of 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?

4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7454157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).