methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate

C18H23NO4 — CID 16800660

IUPACmethyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3C)c12
InChIInChI=1S/C18H23NO4/c1-11-6-4-5-9-19(11)10-13-14(20)7-8-15-17(13)16(12(2)23-15)18(21)22-3/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyFGHUJSZNMQGDEF-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds3

About methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate

methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate (PubChem CID 16800660) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
PubChem CID16800660
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3C)c12
InChIInChI=1S/C18H23NO4/c1-11-6-4-5-9-19(11)10-13-14(20)7-8-15-17(13)16(12(2)23-15)18(21)22-3/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyFGHUJSZNMQGDEF-UHFFFAOYSA-N
XLogP3.61
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540060
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
4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540289
N-cyclopentyl-5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540208
2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
CID 44786236
methyl 2-[(2-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 51075350
ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795
N-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 139314089
ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 686798
1-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]ethanone chloride
CID 53314502
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate (CID 16800660) is methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3C)c12.
What is the InChIKey of methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The InChIKey is FGHUJSZNMQGDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11-6-4-5-9-19(11)10-13-14(20)7-8-15-17(13)16(12(2)23-15)18(21)22-3/h7-8,11,20H,4-6,9-10H2,1-3H3.
What are the key properties of methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 16800660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).