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

C24H28N2O3 — CID 7540060

IUPACN-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(CN3CCCC[C@@H]3C)c2c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-16-8-6-7-13-26(16)15-19-20(27)11-12-21-23(19)22(17(2)29-21)24(28)25-14-18-9-4-3-5-10-18/h3-5,9-12,16,27H,6-8,13-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyRCFXSVNPVUOLKO-INIZCTEOSA-N
MW392.50 g/mol
LogP4.75
Rot. Bonds5

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

N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 7540060) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
PubChem CID7540060
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(CN3CCCC[C@@H]3C)c2c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-16-8-6-7-13-26(16)15-19-20(27)11-12-21-23(19)22(17(2)29-21)24(28)25-14-18-9-4-3-5-10-18/h3-5,9-12,16,27H,6-8,13-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyRCFXSVNPVUOLKO-INIZCTEOSA-N
XLogP4.75
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 16800660
N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide
CID 7540164
ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
CID 2891801
N-cyclopentyl-4-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 18593788
N-benzyl-5-hydroxy-2-methyl-4-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540210
4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540289
5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 7539994
N-cyclopentyl-5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540208
N-[1-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55708734
2-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 63570845
2-methyl-N-[2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]benzamide
CID 46476029
3-amino-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953020

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide (CID 7540060) is N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide is Cc1oc2ccc(O)c(CN3CCCC[C@@H]3C)c2c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is RCFXSVNPVUOLKO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-8-6-7-13-26(16)15-19-20(27)11-12-21-23(19)22(17(2)29-21)24(28)25-14-18-9-4-3-5-10-18/h3-5,9-12,16,27H,6-8,13-15H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?
N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).