[2-(2-cyanoanilino)-2-oxoethyl] butanoate

C13H14N2O3 — CID 2508685

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O3/c1-2-5-13(17)18-9-12(16)15-11-7-4-3-6-10(11)8-14/h3-4,6-7H,2,5,9H2,1H3,(H,15,16)
InChIKeyRNABYIDSKIGYOJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.84
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] butanoate

[2-(2-cyanoanilino)-2-oxoethyl] butanoate (PubChem CID 2508685) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] butanoate
PubChem CID2508685
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O3/c1-2-5-13(17)18-9-12(16)15-11-7-4-3-6-10(11)8-14/h3-4,6-7H,2,5,9H2,1H3,(H,15,16)
InChIKeyRNABYIDSKIGYOJ-UHFFFAOYSA-N
XLogP1.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)acetamide
CID 251992
[N-(2-methylphenyl)carbamoyl]methyl acetate
CID 716417
Ethyl [(2-cyanophenyl)amino](oxo)acetate
CID 319444
Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
[N-(2,6-dimethylphenyl)carbamoyl]methyl acetate
CID 716418
[2-(2,6-Dimethylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511118
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] butanoate
CID 4615121
N-(2-cyanophenyl)-2-methoxyacetamide
CID 1224046
N-(2-cyanophenyl)pentanamide
CID 2295226
Ethyl [(2-methylphenyl)amino](oxo)acetate
CID 366755
Ethyl ((2,6-dimethylphenyl)carbamoyl)formate
CID 366750
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] butanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] butanoate (CID 2508685) is [2-(2-cyanoanilino)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] butanoate?
The InChIKey is RNABYIDSKIGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-5-13(17)18-9-12(16)15-11-7-4-3-6-10(11)8-14/h3-4,6-7H,2,5,9H2,1H3,(H,15,16).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] butanoate?
[2-(2-cyanoanilino)-2-oxoethyl] butanoate has a molecular weight of 246.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] butanoate is sourced from PubChem (CID 2508685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).