N1-methyl-nicotinamide
Showing entry for N1-methyl-nicotinamide
Identification
- PhytoHub ID
- PHUB002590
- Name
- N1-methyl-nicotinamide
- Systematic Name
- N1-methyl-nicotinamide
- Synonyms
- 1-Methyl nicotinamide
- 1-Methylnicotinamide cation
- 3-(Aminocarbonyl)-1-methylpyridinium
- N'-methylnicotinamide
- Trigonellinamide
- CAS Number
- 3106-60-3
- Average Mass
- 137.161
- Monoisotopic Mass
- 137.070939338
- Chemical Formula
- C7H9N2O
- IUPAC Name
- 3-carbamoyl-1-methylpyridin-1-ium
- InChI Key
- LDHMAVIPBRSVRG-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
- SMILES
C[N+]1=CC=CC(=C1)C(N)=O
- Structure
Structure for N1-methyl-nicotinamide
Calculated Properties
- Solubility (ALOGPS)
- 7.25e-01 g/l
- LogS (ALOGPS)
- -2.38
- LogP (ALOGPS)
- -3.72
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 46.97
- Refractivity
- 39.1349
- Polarizability
- 14.251177983907619
- Formal Charge
- 1
- Physiological Charge
- 1
- pKa (strongest basic)
- -1.5296412362667111
- pKa (strongest acidic)
- 12.235695069277828
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0000699
- FooDB (Compounds)
- FDB022188
- PubChem
- 457
- Wikipedia
- 1-Methylnicotinamide
- ChEBI
- 16797
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Alkaloid metabolites
- Sub-class
- Purines and pyrimidines (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Coffee pyrimidines | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Coffee pyrimidines | Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Coffee pyrimidines | N1-methyl-nicotinamide | human | urine | host metabolism | Not Available | Not Available | 30-50% | C7H9N2O | 137.070939338 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|