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

C16H19NO4 — CID 102959581

IUPAC2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESCOC1CCCN(Cc2oc3ccccc3c2C(=O)O)C1
InChIInChI=1S/C16H19NO4/c1-20-11-5-4-8-17(9-11)10-14-15(16(18)19)12-6-2-3-7-13(12)21-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)
InChIKeyHINZHNPQZOLLTC-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.74
Rot. Bonds4

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

2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 102959581) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID102959581
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESCOC1CCCN(Cc2oc3ccccc3c2C(=O)O)C1
InChIInChI=1S/C16H19NO4/c1-20-11-5-4-8-17(9-11)10-14-15(16(18)19)12-6-2-3-7-13(12)21-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)
InChIKeyHINZHNPQZOLLTC-UHFFFAOYSA-N
XLogP2.74
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 103540522
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
2-[(3-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 63585728
ethyl 2-[(3-acetamidopiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 51100491
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 103356642
[2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-yl]methanamine
CID 106589409
2-[(3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 63573029
2-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 55212248
1-benzyl-4-[2-(3-methoxypiperidin-1-yl)ethyl]piperazine
CID 91837664
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 103540514
ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49230182

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid (CID 102959581) is 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid is COC1CCCN(Cc2oc3ccccc3c2C(=O)O)C1.
What is the InChIKey of 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is HINZHNPQZOLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-11-5-4-8-17(9-11)10-14-15(16(18)19)12-6-2-3-7-13(12)21-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 102959581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).