[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate

C20H20N2O3 — CID 9060900

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OCC(=O)Nc1ccc(CC#N)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-20(2,16-6-4-3-5-7-16)19(24)25-14-18(23)22-17-10-8-15(9-11-17)12-13-21/h3-11H,12,14H2,1-2H3,(H,22,23)
InChIKeyNUMLGJLTIGZGHM-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.21
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate (PubChem CID 9060900) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
PubChem CID9060900
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OCC(=O)Nc1ccc(CC#N)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-20(2,16-6-4-3-5-7-16)19(24)25-14-18(23)22-17-10-8-15(9-11-17)12-13-21/h3-11H,12,14H2,1-2H3,(H,22,23)
InChIKeyNUMLGJLTIGZGHM-UHFFFAOYSA-N
XLogP3.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methyl-2-phenylpropanoate
CID 7984597
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984759
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8951289
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate (CID 9060900) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate is CC(C)(C(=O)OCC(=O)Nc1ccc(CC#N)cc1)c1ccccc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The InChIKey is NUMLGJLTIGZGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2,16-6-4-3-5-7-16)19(24)25-14-18(23)22-17-10-8-15(9-11-17)12-13-21/h3-11H,12,14H2,1-2H3,(H,22,23).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 3.21, 6 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-methyl-2-phenylpropanoate is sourced from PubChem (CID 9060900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).