[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate

C20H20N2O4 — CID 7789889

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(O)c2)c1
InChIInChI=1S/C20H20N2O4/c1-14-9-15(2)11-17(10-14)22(8-4-7-21)19(24)13-26-20(25)16-5-3-6-18(23)12-16/h3,5-6,9-12,23H,4,8,13H2,1-2H3
InChIKeyRUBMDUBFCQREJD-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.11
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 7789889) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID7789889
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(O)c2)c1
InChIInChI=1S/C20H20N2O4/c1-14-9-15(2)11-17(10-14)22(8-4-7-21)19(24)13-26-20(25)16-5-3-6-18(23)12-16/h3,5-6,9-12,23H,4,8,13H2,1-2H3
InChIKeyRUBMDUBFCQREJD-UHFFFAOYSA-N
XLogP3.11
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42987140
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727378
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate (CID 7789889) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(O)c2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is RUBMDUBFCQREJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-9-15(2)11-17(10-14)22(8-4-7-21)19(24)13-26-20(25)16-5-3-6-18(23)12-16/h3,5-6,9-12,23H,4,8,13H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 352.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7789889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).