5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C17H21NO3 — CID 65295449

IUPAC5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CC(C)CN(Cc2ccc3oc(C(=O)O)cc3c2)C1
InChIInChI=1S/C17H21NO3/c1-11-5-12(2)9-18(8-11)10-13-3-4-15-14(6-13)7-16(21-15)17(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyFQTGEIDZYDBQNX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.61
Rot. Bonds3

About 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65295449) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65295449
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CC(C)CN(Cc2ccc3oc(C(=O)O)cc3c2)C1
InChIInChI=1S/C17H21NO3/c1-11-5-12(2)9-18(8-11)10-13-3-4-15-14(6-13)7-16(21-15)17(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyFQTGEIDZYDBQNX-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295059
5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295104
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
5-[(3-ethylmorpholin-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295011
5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295301
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295006
5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65293378
5-[(4-carbamoylpyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295105
3-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119848746
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295252
5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 136583254
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 65293886

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65295449) is 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is CC1CC(C)CN(Cc2ccc3oc(C(=O)O)cc3c2)C1.
What is the InChIKey of 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is FQTGEIDZYDBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-5-12(2)9-18(8-11)10-13-3-4-15-14(6-13)7-16(21-15)17(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).