[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate

C14H16N2O3 — CID 8860626

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H16N2O3/c1-10(2)14(18)19-9-13(17)16-12-5-3-11(4-6-12)7-8-15/h3-6,10H,7,9H2,1-2H3,(H,16,17)
InChIKeyJNCKZCAQLGGBOX-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.89
Rot. Bonds5

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate (PubChem CID 8860626) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
PubChem CID8860626
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H16N2O3/c1-10(2)14(18)19-9-13(17)16-12-5-3-11(4-6-12)7-8-15/h3-6,10H,7,9H2,1-2H3,(H,16,17)
InChIKeyJNCKZCAQLGGBOX-UHFFFAOYSA-N
XLogP1.89
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8782427
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8938898
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate (CID 8860626) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate?
The InChIKey is JNCKZCAQLGGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)14(18)19-9-13(17)16-12-5-3-11(4-6-12)7-8-15/h3-6,10H,7,9H2,1-2H3,(H,16,17).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 260.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 8860626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).