ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate

C20H20N2O4 — CID 86910969

IUPACethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN(CCC#N)Cc1ccco1
InChIInChI=1S/C20H20N2O4/c1-2-24-20(23)19-17(16-8-3-4-9-18(16)26-19)14-22(11-6-10-21)13-15-7-5-12-25-15/h3-5,7-9,12H,2,6,11,13-14H2,1H3
InChIKeyKJSUAYQEURWHIQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.12
Rot. Bonds8

About ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate (PubChem CID 86910969) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate
PubChem CID86910969
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN(CCC#N)Cc1ccco1
InChIInChI=1S/C20H20N2O4/c1-2-24-20(23)19-17(16-8-3-4-9-18(16)26-19)14-22(11-6-10-21)13-15-7-5-12-25-15/h3-5,7-9,12H,2,6,11,13-14H2,1H3
InChIKeyKJSUAYQEURWHIQ-UHFFFAOYSA-N
XLogP4.12
TPSA79.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzofuran-2-carboxylate
CID 9433173
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 30423465
ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate
CID 8905653
ethyl 3-[[4-[furan-2-ylmethyl(methyl)sulfamoyl]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 43947524
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
3-[(2,6-dichlorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823733
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
CID 78822822
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 78822933
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 78822968

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate (CID 86910969) is ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN(CCC#N)Cc1ccco1.
What is the InChIKey of ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is KJSUAYQEURWHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-24-20(23)19-17(16-8-3-4-9-18(16)26-19)14-22(11-6-10-21)13-15-7-5-12-25-15/h3-5,7-9,12H,2,6,11,13-14H2,1H3.
What are the key properties of ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 86910969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).