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

C23H28N2O6 — CID 163379422

IUPACN-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
SMILESCN.COCC(Oc1ccc2oc(C)c(C(=O)NC(C=O)CO)c2c1)c1ccccc1
InChIInChI=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
InChIKeyQDXWHTSSNFHFLD-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.37
Rot. Bonds9

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 NameN-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
PubChem CID163379422
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC NameN-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
SMILESCN.COCC(Oc1ccc2oc(C)c(C(=O)NC(C=O)CO)c2c1)c1ccccc1
InChIInChI=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
InChIKeyQDXWHTSSNFHFLD-UHFFFAOYSA-N
XLogP2.37
TPSA124.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).