3-cyano-2-methyl-N-octylbut-3-enamide

C14H24N2O — CID 23452231

IUPAC3-cyano-2-methyl-N-octylbut-3-enamide
SMILESC=C(C#N)C(C)C(=O)NCCCCCCCC
InChIInChI=1S/C14H24N2O/c1-4-5-6-7-8-9-10-16-14(17)13(3)12(2)11-15/h13H,2,4-10H2,1,3H3,(H,16,17)
InChIKeyBMVCMEGYGCQEGP-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.18
Rot. Bonds9

About 3-cyano-2-methyl-N-octylbut-3-enamide

3-cyano-2-methyl-N-octylbut-3-enamide (PubChem CID 23452231) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-cyano-2-methyl-N-octylbut-3-enamide.

Molecular Properties

Compound Name3-cyano-2-methyl-N-octylbut-3-enamide
PubChem CID23452231
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-cyano-2-methyl-N-octylbut-3-enamide
SMILESC=C(C#N)C(C)C(=O)NCCCCCCCC
InChIInChI=1S/C14H24N2O/c1-4-5-6-7-8-9-10-16-14(17)13(3)12(2)11-15/h13H,2,4-10H2,1,3H3,(H,16,17)
InChIKeyBMVCMEGYGCQEGP-UHFFFAOYSA-N
XLogP3.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-cyano-2-methylbut-3-enamide
CID 23452238
3-cyano-N,2-dimethylbut-3-enamide
CID 23452261
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
N-butyl-2-silylpropanamide
CID 123860399
N-(4-cyanobutyl)octanamide
CID 63284822
2-methyl-N-nonyldecanamide
CID 141429494
N-hexyl-2-[1-(hexylamino)-1-oxopropan-2-yl]oxypropanamide
CID 175959027
1-(cyanomethyl)-3-pentylurea
CID 108864748
2-(dimethylamino)-N-octadecylpropanamide
CID 161206779
N-(3-methylbut-1-en-2-yl)hexan-1-amine
CID 129308708
2-cyano-N-icosylacetamide
CID 87316751
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-methyl-N-octylbut-3-enamide?
The IUPAC name of 3-cyano-2-methyl-N-octylbut-3-enamide (CID 23452231) is 3-cyano-2-methyl-N-octylbut-3-enamide.
What is the SMILES notation for 3-cyano-2-methyl-N-octylbut-3-enamide?
The canonical SMILES for 3-cyano-2-methyl-N-octylbut-3-enamide is C=C(C#N)C(C)C(=O)NCCCCCCCC.
What is the InChIKey of 3-cyano-2-methyl-N-octylbut-3-enamide?
The InChIKey is BMVCMEGYGCQEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-5-6-7-8-9-10-16-14(17)13(3)12(2)11-15/h13H,2,4-10H2,1,3H3,(H,16,17).
What are the key properties of 3-cyano-2-methyl-N-octylbut-3-enamide?
3-cyano-2-methyl-N-octylbut-3-enamide has a molecular weight of 236.36 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-methyl-N-octylbut-3-enamide is sourced from PubChem (CID 23452231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).