N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide

C13H15N3O — CID 5020774

IUPACN-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C13H15N3O/c1-2-3-7-16-13(17)12(9-14)8-11-5-4-6-15-10-11/h4-6,8,10H,2-3,7H2,1H3,(H,16,17)
InChIKeyQPYQQLJBTBIDFW-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.90
Rot. Bonds5

About N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide

N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide (PubChem CID 5020774) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
PubChem CID5020774
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C13H15N3O/c1-2-3-7-16-13(17)12(9-14)8-11-5-4-6-15-10-11/h4-6,8,10H,2-3,7H2,1H3,(H,16,17)
InChIKeyQPYQQLJBTBIDFW-UHFFFAOYSA-N
XLogP1.90
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
1-(butylamino)-2-pyridin-3-ylethenol
CID 71416550
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 4987027
N-(4-chlorophenyl)-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 4654702
(E)-2-cyano-N-naphthalen-1-yl-3-pyridin-3-ylprop-2-enamide
CID 2688662
2-(pyridin-3-ylmethylidene)hexanal
CID 54164984

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide (CID 5020774) is N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide is CCCCNC(=O)C(C#N)=Cc1cccnc1.
What is the InChIKey of N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide?
The InChIKey is QPYQQLJBTBIDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-3-7-16-13(17)12(9-14)8-11-5-4-6-15-10-11/h4-6,8,10H,2-3,7H2,1H3,(H,16,17).
What are the key properties of N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide?
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide has a molecular weight of 229.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 5020774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).