Summary

IMPPAT Phytochemical identifier: IMPHY014018

Phytochemical name: N-(tert-butyl)-2-cyanoacetamide

Synonymous chemical names:
2-cyano-n-(1,1-dimethylethyl)acetamide,

External chemical identifiers:
CID:1515876, ZINC:ZINC000001438355, SureChEMBL:SCHEMBL1898376, MolPort-001-500-973

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Chemical structure information

SMILES:
N#CCC(=O)NC(C)(C)C

InChI:
InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8/h4H2,1-3H3,(H,9,10)

InChIKey:
DVQYNHDOQWPSTR-UHFFFAOYSA-N

DeepSMILES:
N#CCC=O)NCC)C)C

Functional groups:
CC#N, CNC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -1.718

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Chemical structure download