N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide

C17H16N4O — CID 134113032

IUPACN-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCc1ccc(/C=N/N(CCC#N)C(=O)c2cccnc2)cc1
InChIInChI=1S/C17H16N4O/c1-14-5-7-15(8-6-14)12-20-21(11-3-9-18)17(22)16-4-2-10-19-13-16/h2,4-8,10,12-13H,3,11H2,1H3/b20-12+
InChIKeyRXYATEUJKQRWRA-UDWIEESQSA-N
MW292.34 g/mol
LogP2.78
Rot. Bonds5

About N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide

N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 134113032) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID134113032
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC NameN-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCc1ccc(/C=N/N(CCC#N)C(=O)c2cccnc2)cc1
InChIInChI=1S/C17H16N4O/c1-14-5-7-15(8-6-14)12-20-21(11-3-9-18)17(22)16-4-2-10-19-13-16/h2,4-8,10,12-13H,3,11H2,1H3/b20-12+
InChIKeyRXYATEUJKQRWRA-UDWIEESQSA-N
XLogP2.78
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 42414921
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
N-(2-cyanoethyl)-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78805523
N-(2-aminoethyl)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 28768964
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
CID 134109240
(Z)-3-(4-methylphenyl)-3-pyridin-3-ylprop-2-enenitrile
CID 12037398
3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide
CID 122145067
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
N-(4-methylphenyl)-N-(sulfonylamino)pyridine-3-carboxamide
CID 18171869
N-(chloromethyl)-N-methylpyridine-3-carboxamide
CID 141227221

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide (CID 134113032) is N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide is Cc1ccc(/C=N/N(CCC#N)C(=O)c2cccnc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is RXYATEUJKQRWRA-UDWIEESQSA-N. The full InChI is InChI=1S/C17H16N4O/c1-14-5-7-15(8-6-14)12-20-21(11-3-9-18)17(22)16-4-2-10-19-13-16/h2,4-8,10,12-13H,3,11H2,1H3/b20-12+.
What are the key properties of N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide?
N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 134113032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).