5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C17H21NO3 — CID 65295059

IUPAC5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCC(C)N1Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C17H21NO3/c1-11-4-3-5-12(2)18(11)10-13-6-7-15-14(8-13)9-16(21-15)17(19)20/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyJLAMIJXPROMOIO-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.89
Rot. Bonds3

About 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65295059) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65295059
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCC(C)N1Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C17H21NO3/c1-11-4-3-5-12(2)18(11)10-13-6-7-15-14(8-13)9-16(21-15)17(19)20/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyJLAMIJXPROMOIO-UHFFFAOYSA-N
XLogP3.89
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295449
5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295104
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 65293886
5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106362472
(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 106199383
5-[(3-ethylmorpholin-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295011
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105352123
5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 136583254
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295006
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
CID 1084714
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295252

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65295059) is 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is CC1CCCC(C)N1Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JLAMIJXPROMOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-4-3-5-12(2)18(11)10-13-6-7-15-14(8-13)9-16(21-15)17(19)20/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).