5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid

C15H16N2O3 — CID 65295603

IUPAC5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCN(CCC#N)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H16N2O3/c1-2-17(7-3-6-16)10-11-4-5-13-12(8-11)9-14(20-13)15(18)19/h4-5,8-9H,2-3,7,10H2,1H3,(H,18,19)
InChIKeyKFMVQPFBOGLLQC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.87
Rot. Bonds6

About 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid

5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65295603) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65295603
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCN(CCC#N)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H16N2O3/c1-2-17(7-3-6-16)10-11-4-5-13-12(8-11)9-14(20-13)15(18)19/h4-5,8-9H,2-3,7,10H2,1H3,(H,18,19)
InChIKeyKFMVQPFBOGLLQC-UHFFFAOYSA-N
XLogP2.87
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-benzofuran-2-carboxamide
CID 63284227
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 61127110
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295006
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
2-(diethylamino)ethyl 5-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 3145406
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 65295603) is 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid is CCN(CCC#N)Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KFMVQPFBOGLLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-17(7-3-6-16)10-11-4-5-13-12(8-11)9-14(20-13)15(18)19/h4-5,8-9H,2-3,7,10H2,1H3,(H,18,19).
What are the key properties of 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).