[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate

C14H16N2O3 — CID 2432900

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-10(2)8-16-13(17)9-19-14(18)12-5-3-11(7-15)4-6-12/h3-6,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyGDNICOLQLSLSIU-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.49
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2432900) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2432900
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-10(2)8-16-13(17)9-19-14(18)12-5-3-11(7-15)4-6-12/h3-6,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyGDNICOLQLSLSIU-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201966
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018188

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate (CID 2432900) is [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate is CC(C)CNC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is GDNICOLQLSLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)8-16-13(17)9-19-14(18)12-5-3-11(7-15)4-6-12/h3-6,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 260.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2432900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).