metabolite

Showing entry for N-Methylnicotinamide

Identification

PhytoHub ID
PHUB002555
Name
N-Methylnicotinamide
Systematic Name
N-Methylnicotinamide
Synonyms
  • 3-(Methylcarbamoyl)pyridine
  • 3-(N-Methylcarbamoyl)pyridine
  • N-Methyl nicotineamide
  • N-Methyl-3-pyridinecarboxamide
  • N-methylpyridine-3-carboxamide
  • Nicotinic acid methylamide
CAS Number
114-33-0
Average Mass
136.154
Monoisotopic Mass
136.063662886
Chemical Formula
C7H8N2O
IUPAC Name
N-methylpyridine-3-carboxamide
InChI Key
ZYVXHFWBYUDDBM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
SMILES
CNC(=O)C1=CC=CN=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.86e+01 g/l
LogS (ALOGPS)
-0.87
LogP (ALOGPS)
-0.21
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
41.99
Refractivity
37.876200000000004
Polarizability
13.871444653571341
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
3.6226282895542377
pKa (strongest acidic)
13.749769804133647
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compounds
Class
Alkaloids
Sub-class
Purine and pyrimidine alkaloids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Coffee pyrimidinesN-containing compoundsAlkaloidsPurine and pyrimidine alkaloidsShow Food Phytochemical
N-MethylnicotinamideN-containing compoundsAlkaloidsPurine and pyrimidine alkaloidsShow Food Phytochemical
NicotinamideN-containing compoundsAlkaloidsPurine and pyrimidine alkaloidsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Coffee pyrimidinesCoffeeCoffee and coffee products PublicationsShow
N-MethylnicotinamideCoffeeCoffee and coffee products PublicationsShow
NicotinamideCoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
N-Methylnicotinamide N-MethylnicotinamidehumanurineunchangedNot AvailableNot Available1-5%C7H8N2O136.063662886 Detailed Intervention Studies Publications
Coffee pyrimidines N-Methylnicotinamidehumanplasma, urinehost metabolism3h-5h0.5-2µmol/L10-30%C7H8N2O136.063662886 Detailed Intervention Studies Publications
Nicotinamide N-Methylnicotinamidehumanserum, urinehost metabolism1h-3hNot Available10-30%C7H8N2O136.063662886 Detailed Intervention Studies Publications
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