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

C22H25N2O4+ — CID 7540210

IUPACN-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)NCc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15-20(22(26)23-13-16-5-3-2-4-6-16)21-17(14-24-9-11-27-12-10-24)18(25)7-8-19(21)28-15/h2-8,25H,9-14H2,1H3,(H,23,26)/p+1
InChIKeyWRWYAHXRPFNCSF-UHFFFAOYSA-O
MW381.45 g/mol
LogP1.79
Rot. Bonds5

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

N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 7540210) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID7540210
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC NameN-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)NCc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15-20(22(26)23-13-16-5-3-2-4-6-16)21-17(14-24-9-11-27-12-10-24)18(25)7-8-19(21)28-15/h2-8,25H,9-14H2,1H3,(H,23,26)/p+1
InChIKeyWRWYAHXRPFNCSF-UHFFFAOYSA-O
XLogP1.79
TPSA76.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide (CID 7540210) is N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide is Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is WRWYAHXRPFNCSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O4/c1-15-20(22(26)23-13-16-5-3-2-4-6-16)21-17(14-24-9-11-27-12-10-24)18(25)7-8-19(21)28-15/h2-8,25H,9-14H2,1H3,(H,23,26)/p+1.
What are the key properties of N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide?
N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).