[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate

C13H14N2O3 — CID 12885898

IUPAC[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1N(CCC#N)C(C)=O
InChIInChI=1S/C13H14N2O3/c1-10(16)15(9-5-8-14)12-6-3-4-7-13(12)18-11(2)17/h3-4,6-7H,5,9H2,1-2H3
InChIKeyKTFHTLJZSDVAIH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.88
Rot. Bonds4

About [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate

[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate (PubChem CID 12885898) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate
PubChem CID12885898
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1N(CCC#N)C(C)=O
InChIInChI=1S/C13H14N2O3/c1-10(16)15(9-5-8-14)12-6-3-4-7-13(12)18-11(2)17/h3-4,6-7H,5,9H2,1-2H3
InChIKeyKTFHTLJZSDVAIH-UHFFFAOYSA-N
XLogP1.88
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 55125536
[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
CID 3362935
3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate
CID 166312910
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7754877
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea
CID 23821632
methyl N-[2-(N-acetyl-2-methoxyanilino)ethyl]carbamate
CID 113060483
2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
CID 8513137
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
N-(2-cyanoethyl)-3-methoxy-N-phenylthiophene-2-carboxamide
CID 78964493
N-(2-cyanoethyl)-2-(2-cyanophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 86978990

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate?
The IUPAC name of [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate (CID 12885898) is [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate.
What is the SMILES notation for [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate?
The canonical SMILES for [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate is CC(=O)Oc1ccccc1N(CCC#N)C(C)=O.
What is the InChIKey of [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate?
The InChIKey is KTFHTLJZSDVAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(16)15(9-5-8-14)12-6-3-4-7-13(12)18-11(2)17/h3-4,6-7H,5,9H2,1-2H3.
What are the key properties of [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate?
[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate has a molecular weight of 246.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(2-cyanoethyl)amino]phenyl] acetate is sourced from PubChem (CID 12885898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).