N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

C15H16N2O2 — CID 27164026

IUPACN-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCc1ccccc1CCNC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H16N2O2/c1-12-4-2-3-5-13(12)6-9-16-15(18)14-7-10-17(19)11-8-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,16,18)
InChIKeyBVIBCXADOGGZCK-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.60
Rot. Bonds4

About N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 27164026) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID27164026
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC NameN-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCc1ccccc1CCNC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H16N2O2/c1-12-4-2-3-5-13(12)6-9-16-15(18)14-7-10-17(19)11-8-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,16,18)
InChIKeyBVIBCXADOGGZCK-UHFFFAOYSA-N
XLogP1.60
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(acetamidomethyl)-N-[2-(2-methylphenyl)ethyl]benzamide
CID 18195087
4-hydroxy-3-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 103956274
3,4-dichloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837884
4-(difluoromethoxy)-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837749
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79754667
3-hydroxy-4-iodo-N-[2-(2-methylphenyl)ethyl]benzamide
CID 104627455
5-hydroxy-N-[2-(2-methylphenyl)ethyl]pyridine-3-carboxamide
CID 78953956
N-[2-(2-methylphenyl)ethyl]-4-(pyridin-4-ylsulfamoyl)benzamide
CID 35994898
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
4-amino-3-bromo-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79749765
3-bromo-5-chloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 107952730

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 27164026) is N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is Cc1ccccc1CCNC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is BVIBCXADOGGZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-12-4-2-3-5-13(12)6-9-16-15(18)14-7-10-17(19)11-8-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,16,18).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 256.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 27164026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).