[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate

C20H17N3O3 — CID 2627241

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H17N3O3/c1-15-6-8-18(9-7-15)23(11-3-10-21)19(24)14-26-20(25)17-5-2-4-16(12-17)13-22/h2,4-9,12H,3,11,14H2,1H3
InChIKeyIVYHSGWPRVXBLN-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.97
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2627241) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
PubChem CID2627241
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H17N3O3/c1-15-6-8-18(9-7-15)23(11-3-10-21)19(24)14-26-20(25)17-5-2-4-16(12-17)13-22/h2,4-9,12H,3,11,14H2,1H3
InChIKeyIVYHSGWPRVXBLN-UHFFFAOYSA-N
XLogP2.97
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210909
[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 18127905

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate (CID 2627241) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is IVYHSGWPRVXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-15-6-8-18(9-7-15)23(11-3-10-21)19(24)14-26-20(25)17-5-2-4-16(12-17)13-22/h2,4-9,12H,3,11,14H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 347.37 g/mol, XLogP of 2.97, 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)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2627241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).