3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C16H19NO3 — CID 28943269

IUPAC3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCN(Cc2c(C(=O)O)oc3ccccc23)CC1
InChIInChI=1S/C16H19NO3/c1-11-6-8-17(9-7-11)10-13-12-4-2-3-5-14(12)20-15(13)16(18)19/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyUQMHKELPZFDDDS-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.36
Rot. Bonds3

About 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28943269) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID28943269
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCN(Cc2c(C(=O)O)oc3ccccc23)CC1
InChIInChI=1S/C16H19NO3/c1-11-6-8-17(9-7-11)10-13-12-4-2-3-5-14(12)20-15(13)16(18)19/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyUQMHKELPZFDDDS-UHFFFAOYSA-N
XLogP3.36
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 103540514
3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 43120657
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 138003725
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
CID 107753106

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 28943269) is 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is CC1CCN(Cc2c(C(=O)O)oc3ccccc23)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is UQMHKELPZFDDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-6-8-17(9-7-11)10-13-12-4-2-3-5-14(12)20-15(13)16(18)19/h2-5,11H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28943269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).