[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate

C24H20N2O4 — CID 2435467

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O4/c25-16-9-17-26(19-10-3-1-4-11-19)23(27)18-29-24(28)21-14-7-8-15-22(21)30-20-12-5-2-6-13-20/h1-8,10-15H,9,17-18H2
InChIKeyBPDFOSSMXLCNTE-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.58
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate (PubChem CID 2435467) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
PubChem CID2435467
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O4/c25-16-9-17-26(19-10-3-1-4-11-19)23(27)18-29-24(28)21-14-7-8-15-22(21)30-20-12-5-2-6-13-20/h1-8,10-15H,9,17-18H2
InChIKeyBPDFOSSMXLCNTE-UHFFFAOYSA-N
XLogP4.58
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.58
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-methylfuran-3-carboxylate
CID 8966058
[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] pyrazine-2-carboxylate
CID 7985763
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553214
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
2-(2-bromophenoxy)-N-(2-cyanoethyl)-N-phenylacetamide
CID 38877607

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate (CID 2435467) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate is N#CCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate?
The InChIKey is BPDFOSSMXLCNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c25-16-9-17-26(19-10-3-1-4-11-19)23(27)18-29-24(28)21-14-7-8-15-22(21)30-20-12-5-2-6-13-20/h1-8,10-15H,9,17-18H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate has a molecular weight of 400.43 g/mol, XLogP of 4.58, 8 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-phenoxybenzoate is sourced from PubChem (CID 2435467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).