N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide

C24H29N2O3+ — CID 7540164

IUPACN-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-16-10-12-26(13-11-16)15-19-20(27)8-9-21-23(19)22(17(2)29-21)24(28)25-14-18-6-4-3-5-7-18/h3-9,16,27H,10-15H2,1-2H3,(H,25,28)/p+1
InChIKeyHIYXWLOZPNDEAC-UHFFFAOYSA-O
MW393.51 g/mol
LogP3.19
Rot. Bonds5

About N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide

N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 7540164) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide
PubChem CID7540164
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC NameN-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-16-10-12-26(13-11-16)15-19-20(27)8-9-21-23(19)22(17(2)29-21)24(28)25-14-18-6-4-3-5-7-18/h3-9,16,27H,10-15H2,1-2H3,(H,25,28)/p+1
InChIKeyHIYXWLOZPNDEAC-UHFFFAOYSA-O
XLogP3.19
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide (CID 7540164) is N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide is Cc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide?
The InChIKey is HIYXWLOZPNDEAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O3/c1-16-10-12-26(13-11-16)15-19-20(27)8-9-21-23(19)22(17(2)29-21)24(28)25-14-18-6-4-3-5-7-18/h3-9,16,27H,10-15H2,1-2H3,(H,25,28)/p+1.
What are the key properties of N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide?
N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).