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

C16H20N2O3 — CID 61404819

IUPAC3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN(Cc1c(C(=O)O)oc2ccccc12)C1CCNCC1
InChIInChI=1S/C16H20N2O3/c1-18(11-6-8-17-9-7-11)10-13-12-4-2-3-5-14(12)21-15(13)16(19)20/h2-5,11,17H,6-10H2,1H3,(H,19,20)
InChIKeyJNQPKYZUILOULP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.31
Rot. Bonds4

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

3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 61404819) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID61404819
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN(Cc1c(C(=O)O)oc2ccccc12)C1CCNCC1
InChIInChI=1S/C16H20N2O3/c1-18(11-6-8-17-9-7-11)10-13-12-4-2-3-5-14(12)21-15(13)16(19)20/h2-5,11,17H,6-10H2,1H3,(H,19,20)
InChIKeyJNQPKYZUILOULP-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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Related Compounds

3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
3-(piperidin-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 83211376
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119551177
3-[(dimethylamino)methyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide
CID 119427274
3-[[methyl(oxolan-3-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 82735781
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 81037059
N-[[2-(aminomethyl)-1-benzofuran-3-yl]methyl]-N-methylcyclopropanamine
CID 62417780
3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 2393683
3-[(dimethylamino)methyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;dihydrochloride
CID 119462752

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 61404819) is 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is CN(Cc1c(C(=O)O)oc2ccccc12)C1CCNCC1.
What is the InChIKey of 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JNQPKYZUILOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18(11-6-8-17-9-7-11)10-13-12-4-2-3-5-14(12)21-15(13)16(19)20/h2-5,11,17H,6-10H2,1H3,(H,19,20).
What are the key properties of 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-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 3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 61404819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).