2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C14H17N3O3 — CID 62822509

IUPAC2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCN(CC(=O)Nc1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,13(19)20)17(3)9-12(18)16-11-6-4-10(8-15)5-7-11/h4-7H,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyGUSOTDICEQMABZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds5

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

2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62822509) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID62822509
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCN(CC(=O)Nc1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,13(19)20)17(3)9-12(18)16-11-6-4-10(8-15)5-7-11/h4-7H,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyGUSOTDICEQMABZ-UHFFFAOYSA-N
XLogP1.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822305
2-methyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 62822506
2-[acetyl(tert-butyl)amino]-N-(4-cyanophenyl)acetamide
CID 113166246
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 43216434
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615
N-(4-cyanophenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8712093
2-[2-aminoethyl(methyl)amino]-N-(4-cyanophenyl)acetamide
CID 62686451
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 41176479
N-(4-cyanophenyl)-2-[ethyl(propyl)amino]acetamide
CID 43268748
N-(4-cyanophenyl)-2-(4-fluoro-N-methylanilino)acetamide
CID 60977237
2-[acetyl(butan-2-yl)amino]-N-(4-cyanophenyl)acetamide
CID 113159199

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 62822509) is 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid is CN(CC(=O)Nc1ccc(C#N)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is GUSOTDICEQMABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,13(19)20)17(3)9-12(18)16-11-6-4-10(8-15)5-7-11/h4-7H,9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).