[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate

C19H17FN2O3 — CID 35699920

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1
InChIInChI=1S/C19H17FN2O3/c1-14-6-4-7-15(12-14)19(24)25-13-18(23)22(11-5-10-21)17-9-3-2-8-16(17)20/h2-4,6-9,12H,5,11,13H2,1H3
InChIKeyMWPSILBFEPJNGG-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.24
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 35699920) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
PubChem CID35699920
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1
InChIInChI=1S/C19H17FN2O3/c1-14-6-4-7-15(12-14)19(24)25-13-18(23)22(11-5-10-21)17-9-3-2-8-16(17)20/h2-4,6-9,12H,5,11,13H2,1H3
InChIKeyMWPSILBFEPJNGG-UHFFFAOYSA-N
XLogP3.24
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 35617640
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 42966013
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 35697230
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792166
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42966407
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate (CID 35699920) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is MWPSILBFEPJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-14-6-4-7-15(12-14)19(24)25-13-18(23)22(11-5-10-21)17-9-3-2-8-16(17)20/h2-4,6-9,12H,5,11,13H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 340.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 35699920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).