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

C16H20N2O3 — CID 63164375

IUPAC3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN(C)C1CCN(Cc2c(C(=O)O)oc3ccccc23)C1
InChIInChI=1S/C16H20N2O3/c1-17(2)11-7-8-18(9-11)10-13-12-5-3-4-6-14(12)21-15(13)16(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyOLUXPUWTPMOQMY-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.27
Rot. Bonds4

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

3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 63164375) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID63164375
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN(C)C1CCN(Cc2c(C(=O)O)oc3ccccc23)C1
InChIInChI=1S/C16H20N2O3/c1-17(2)11-7-8-18(9-11)10-13-12-5-3-4-6-14(12)21-15(13)16(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyOLUXPUWTPMOQMY-UHFFFAOYSA-N
XLogP2.27
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 103540514
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid
CID 122040712
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 138003725

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid (CID 63164375) is 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid is CN(C)C1CCN(Cc2c(C(=O)O)oc3ccccc23)C1.
What is the InChIKey of 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is OLUXPUWTPMOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(2)11-7-8-18(9-11)10-13-12-5-3-4-6-14(12)21-15(13)16(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 63164375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).