N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine

C23H28N2O6 — CID 163379422

About N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine

N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine (PubChem CID 163379422) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine.

Molecular Properties

• Compound Name: N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
• PubChem CID: 163379422
• Molecular Formula: C23H28N2O6
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.19
• IUPAC Name: N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
• SMILES: CN.COCC(Oc1ccc2oc(C)c(C(=O)NC(C=O)CO)c2c1)c1ccccc1
• InChI: InChI=1S/C22H23NO6.CH5N/c1-14-21(22(26)23-16(11-24)12-25)18-10-17(8-9-19(18)28-14)29-20(13-27-2)15-6-4-3-5-7-15;1-2/h3-11,16,20,25H,12-13H2,1-2H3,(H,23,26);2H2,1H3
• InChIKey: QDXWHTSSNFHFLD-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 124.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine?

The IUPAC name of N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine (CID 163379422) is N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine.

What is the SMILES notation for N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine?

The canonical SMILES for N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine is CN.COCC(Oc1ccc2oc(C)c(C(=O)NC(C=O)CO)c2c1)c1ccccc1.

What is the InChIKey of N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine?

The InChIKey is QDXWHTSSNFHFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6.CH5N/c1-14-21(22(26)23-16(11-24)12-25)18-10-17(8-9-19(18)28-14)29-20(13-27-2)15-6-4-3-5-7-15;1-2/h3-11,16,20,25H,12-13H2,1-2H3,(H,23,26);2H2,1H3.

What are the key properties of N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine?

N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine has a molecular weight of 428.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine is sourced from PubChem (CID 163379422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).