[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate

C18H16N2O4 — CID 7790207

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc(O)c1)c1ccccc1
InChIInChI=1S/C18H16N2O4/c19-10-5-11-20(15-7-2-1-3-8-15)17(22)13-24-18(23)14-6-4-9-16(21)12-14/h1-4,6-9,12,21H,5,11,13H2
InChIKeyQXOOHKWCCOLQGV-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.50
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 7790207) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID7790207
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc(O)c1)c1ccccc1
InChIInChI=1S/C18H16N2O4/c19-10-5-11-20(15-7-2-1-3-8-15)17(22)13-24-18(23)14-6-4-9-16(21)12-14/h1-4,6-9,12,21H,5,11,13H2
InChIKeyQXOOHKWCCOLQGV-UHFFFAOYSA-N
XLogP2.50
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868858
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate (CID 7790207) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate is N#CCCN(C(=O)COC(=O)c1cccc(O)c1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is QXOOHKWCCOLQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-10-5-11-20(15-7-2-1-3-8-15)17(22)13-24-18(23)14-6-4-9-16(21)12-14/h1-4,6-9,12,21H,5,11,13H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 324.34 g/mol, XLogP of 2.50, 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)anilino]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7790207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).