[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate

C22H23FN2O4 — CID 43023870

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C22H23FN2O4/c1-16(20(26)25(15-7-14-24)18-8-5-4-6-9-18)28-21(27)22(2,3)29-19-12-10-17(23)11-13-19/h4-6,8-13,16H,7,15H2,1-3H3
InChIKeyBJUFVGNPYHREIP-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.86
Rot. Bonds8

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate (PubChem CID 43023870) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
PubChem CID43023870
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C22H23FN2O4/c1-16(20(26)25(15-7-14-24)18-8-5-4-6-9-18)28-21(27)22(2,3)29-19-12-10-17(23)11-13-19/h4-6,8-13,16H,7,15H2,1-3H3
InChIKeyBJUFVGNPYHREIP-UHFFFAOYSA-N
XLogP3.86
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate with MolForge

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Related Compounds

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
CID 164531898
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate (CID 43023870) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate is CC(OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate?
The InChIKey is BJUFVGNPYHREIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-16(20(26)25(15-7-14-24)18-8-5-4-6-9-18)28-21(27)22(2,3)29-19-12-10-17(23)11-13-19/h4-6,8-13,16H,7,15H2,1-3H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate has a molecular weight of 398.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 43023870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).