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

C19H24N2O3 — CID 2338179

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESN#CCCN(C(=O)COC(=O)CCC1CCCC1)c1ccccc1
InChIInChI=1S/C19H24N2O3/c20-13-6-14-21(17-9-2-1-3-10-17)18(22)15-24-19(23)12-11-16-7-4-5-8-16/h1-3,9-10,16H,4-8,11-12,14-15H2
InChIKeyICMDOEIOIIDFKU-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.45
Rot. Bonds8

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

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 2338179) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID2338179
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESN#CCCN(C(=O)COC(=O)CCC1CCCC1)c1ccccc1
InChIInChI=1S/C19H24N2O3/c20-13-6-14-21(17-9-2-1-3-10-17)18(22)15-24-19(23)12-11-16-7-4-5-8-16/h1-3,9-10,16H,4-8,11-12,14-15H2
InChIKeyICMDOEIOIIDFKU-UHFFFAOYSA-N
XLogP3.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-cyclohexyl-N-phenylacetamide
CID 28780447
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2433979
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638794
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473187
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2454569

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate (CID 2338179) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate is N#CCCN(C(=O)COC(=O)CCC1CCCC1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is ICMDOEIOIIDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c20-13-6-14-21(17-9-2-1-3-10-17)18(22)15-24-19(23)12-11-16-7-4-5-8-16/h1-3,9-10,16H,4-8,11-12,14-15H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 328.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 2338179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).