[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate

C20H19IN2O4 — CID 16522262

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C20H19IN2O4/c1-2-26-18-9-7-17(8-10-18)23(12-4-11-22)19(24)14-27-20(25)15-5-3-6-16(21)13-15/h3,5-10,13H,2,4,12,14H2,1H3
InChIKeyXYPPMIVCBVMTML-UHFFFAOYSA-N
MW478.29 g/mol
LogP3.79
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate (PubChem CID 16522262) has the molecular formula C20H19IN2O4 and a molecular weight of 478.29 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
PubChem CID16522262
Molecular FormulaC20H19IN2O4
Molecular Weight478.29 g/mol
Exact Mass478.04
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C20H19IN2O4/c1-2-26-18-9-7-17(8-10-18)23(12-4-11-22)19(24)14-27-20(25)15-5-3-6-16(21)13-15/h3,5-10,13H,2,4,12,14H2,1H3
InChIKeyXYPPMIVCBVMTML-UHFFFAOYSA-N
XLogP3.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55309215
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 42967362

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate (CID 16522262) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate?
The InChIKey is XYPPMIVCBVMTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O4/c1-2-26-18-9-7-17(8-10-18)23(12-4-11-22)19(24)14-27-20(25)15-5-3-6-16(21)13-15/h3,5-10,13H,2,4,12,14H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate has a molecular weight of 478.29 g/mol, XLogP of 3.79, 8 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-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 16522262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).