5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide

C22H25N2O4+ — CID 7540213

IUPAC5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCOCC4)c23)cc1
InChIInChI=1S/C22H24N2O4/c1-14-3-5-16(6-4-14)23-22(26)20-15(2)28-19-8-7-18(25)17(21(19)20)13-24-9-11-27-12-10-24/h3-8,25H,9-13H2,1-2H3,(H,23,26)/p+1
InChIKeyOJGIPEYIYDWOGZ-UHFFFAOYSA-O
MW381.45 g/mol
LogP2.42
Rot. Bonds4

About 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide

5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 7540213) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID7540213
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCOCC4)c23)cc1
InChIInChI=1S/C22H24N2O4/c1-14-3-5-16(6-4-14)23-22(26)20-15(2)28-19-8-7-18(25)17(21(19)20)13-24-9-11-27-12-10-24/h3-8,25H,9-13H2,1-2H3,(H,23,26)/p+1
InChIKeyOJGIPEYIYDWOGZ-UHFFFAOYSA-O
XLogP2.42
TPSA76.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540210
3-[(1S)-1-hydroxyethyl]-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-5-ol
CID 7047432
5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 7539994
N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide
CID 7540164
5-hydroxy-2-methyl-4-(2-oxoethyl)-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
CID 134214596
2,4,5-trimethyl-N-(4-methylphenyl)furan-3-carboxamide
CID 26719687
N-cyclopentyl-5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540208
4-(morpholin-4-ium-4-ylmethyl)-N-(4-propan-2-ylphenyl)benzamide
CID 7500396
5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
CID 18593786
4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540289
[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8641390
N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]naphthalene-2-carboxamide
CID 6949963

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide (CID 7540213) is 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide is Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCOCC4)c23)cc1.
What is the InChIKey of 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is OJGIPEYIYDWOGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O4/c1-14-3-5-16(6-4-14)23-22(26)20-15(2)28-19-8-7-18(25)17(21(19)20)13-24-9-11-27-12-10-24/h3-8,25H,9-13H2,1-2H3,(H,23,26)/p+1.
What are the key properties of 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-N-(4-methylphenyl)-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).