[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate

C17H16N2O4 — CID 8966058

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C17H16N2O4/c1-13-15(8-11-22-13)17(21)23-12-16(20)19(10-5-9-18)14-6-3-2-4-7-14/h2-4,6-8,11H,5,10,12H2,1H3
InChIKeyRQZZHUHUADDFHC-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.69
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate (PubChem CID 8966058) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
PubChem CID8966058
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C17H16N2O4/c1-13-15(8-11-22-13)17(21)23-12-16(20)19(10-5-9-18)14-6-3-2-4-7-14/h2-4,6-8,11H,5,10,12H2,1H3
InChIKeyRQZZHUHUADDFHC-UHFFFAOYSA-N
XLogP2.69
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-(dibenzylamino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663083
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785476
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2399711
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3495124

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate (CID 8966058) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The InChIKey is RQZZHUHUADDFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-13-15(8-11-22-13)17(21)23-12-16(20)19(10-5-9-18)14-6-3-2-4-7-14/h2-4,6-8,11H,5,10,12H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 8966058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).