2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C15H19N3O3 — CID 62822305

IUPAC2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCN(CC(=O)Nc1ccc(CC#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-15(2,14(20)21)18(3)10-13(19)17-12-6-4-11(5-7-12)8-9-16/h4-7H,8,10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyZUAOMDYBUNXBQG-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.49
Rot. Bonds6

About 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62822305) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID62822305
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCN(CC(=O)Nc1ccc(CC#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-15(2,14(20)21)18(3)10-13(19)17-12-6-4-11(5-7-12)8-9-16/h4-7H,8,10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyZUAOMDYBUNXBQG-UHFFFAOYSA-N
XLogP1.49
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822509
2-methyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 62822506
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100799942
N-[4-(cyanomethyl)phenyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9041614
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dichlorophenyl)methyl-methylamino]acetamide
CID 9041893
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 62822305) is 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is CN(CC(=O)Nc1ccc(CC#N)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is ZUAOMDYBUNXBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,14(20)21)18(3)10-13(19)17-12-6-4-11(5-7-12)8-9-16/h4-7H,8,10H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 289.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).