IMPPAT Phytochemical information: 
N-Cyanomethyl-N-methylacetamide

N-Cyanomethyl-N-methylacetamide
Summary

SMILES: CN(C(=O)C)CC#N
InChI: InChI=1S/C5H8N2O/c1-5(8)7(2)4-3-6/h4H2,1-2H3
InChIKey: QITPLPZRGCEKHE-UHFFFAOYSA-N
DeepSMILES: CNC=O)C))CC#N
Functional groups: CC(=O)N(C)C; CC#N
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
Synonymous chemical names:
n-cyanomethyl-n-methylacetamide
External chemical identifiers:
CID:CID_539036; ZINC:ZINC000045049098; SureChEMBL:SCHEMBL1802826; MolPort-012-510-379
Chemical structure download


N-Cyanomethyl-N-methylacetamide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 112.13
Log P RDKit -0.01
Topological polar surface area (Å2) RDKit 44.1
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 1
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


N-Cyanomethyl-N-methylacetamide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.447582


N-Cyanomethyl-N-methylacetamide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.33
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No