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

C16H20N2O3 — CID 103237803

IUPAC2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCN1CCC(NCc2oc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C16H20N2O3/c1-18-8-6-11(7-9-18)17-10-14-15(16(19)20)12-4-2-3-5-13(12)21-14/h2-5,11,17H,6-10H2,1H3,(H,19,20)
InChIKeyVBRIDPFEDARQBR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.31
Rot. Bonds4

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

2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103237803) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103237803
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCN1CCC(NCc2oc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C16H20N2O3/c1-18-8-6-11(7-9-18)17-10-14-15(16(19)20)12-4-2-3-5-13(12)21-14/h2-5,11,17H,6-10H2,1H3,(H,19,20)
InChIKeyVBRIDPFEDARQBR-UHFFFAOYSA-N
XLogP2.31
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103237803) is 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid is CN1CCC(NCc2oc3ccccc3c2C(=O)O)CC1.
What is the InChIKey of 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is VBRIDPFEDARQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18-8-6-11(7-9-18)17-10-14-15(16(19)20)12-4-2-3-5-13(12)21-14/h2-5,11,17H,6-10H2,1H3,(H,19,20).
What are the key properties of 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103237803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).