[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate

C25H20N2O4 — CID 8525645

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESN#CCCN(C(=O)COC(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C25H20N2O4/c26-13-6-14-27(20-8-2-1-3-9-20)23(28)17-31-24(29)15-19-16-30-22-12-11-18-7-4-5-10-21(18)25(19)22/h1-5,7-12,16H,6,14-15,17H2
InChIKeyKHHLQVNYYXAPSP-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.62
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 8525645) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID8525645
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESN#CCCN(C(=O)COC(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C25H20N2O4/c26-13-6-14-27(20-8-2-1-3-9-20)23(28)17-31-24(29)15-19-16-30-22-12-11-18-7-4-5-10-21(18)25(19)22/h1-5,7-12,16H,6,14-15,17H2
InChIKeyKHHLQVNYYXAPSP-UHFFFAOYSA-N
XLogP4.62
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525654
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 2417416
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638794
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 4795045
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960363
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8023790
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525646

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 8525645) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate is N#CCCN(C(=O)COC(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is KHHLQVNYYXAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c26-13-6-14-27(20-8-2-1-3-9-20)23(28)17-31-24(29)15-19-16-30-22-12-11-18-7-4-5-10-21(18)25(19)22/h1-5,7-12,16H,6,14-15,17H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 412.45 g/mol, XLogP of 4.62, 7 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-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 8525645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).