IMPPAT Phytochemical information: 
(2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide
(2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide
Summary

SMILES: CC(CC)CNC(=O)/C=C/CCCCC#CC#C
InChI: InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12+
InChIKey: GVXYCOGZGQWTFZ-OUKQBFOZSA-N
DeepSMILES: CCCC))CNC=O)/C=C/CCCCC#CC#C
Functional groups: C/C=C/C(=O)NC; C#CC#CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboximidic acids and derivatives
ClassyFire Subclass: Carboximidic acids
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty amides
NP Classifier Class: N-acyl amines
Synonymous chemical names:
2(e)n-(2-methylbutyl)-2-undecene-8,10-diynamide
External chemical identifiers:
CID:CID_14259836
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 245.37
Log P RDKit 2.9
Topological polar surface area (Å2) RDKit 29.1
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 4
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 8
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
(2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide
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 0
Ghose filter RDKit Passed
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 0.397491
(2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.96
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No