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

C18H22N2O2 — CID 60506478

IUPACN-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(NC(=O)c1cccc[n+]1[O-])c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22N2O2/c1-13(14-8-10-15(11-9-14)18(2,3)4)19-17(21)16-7-5-6-12-20(16)22/h5-13H,1-4H3,(H,19,21)
InChIKeyGPBRPGOVCSSPRR-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.11
Rot. Bonds3

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

N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60506478) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60506478
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(NC(=O)c1cccc[n+]1[O-])c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22N2O2/c1-13(14-8-10-15(11-9-14)18(2,3)4)19-17(21)16-7-5-6-12-20(16)22/h5-13H,1-4H3,(H,19,21)
InChIKeyGPBRPGOVCSSPRR-UHFFFAOYSA-N
XLogP3.11
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.11
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'}

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Related Compounds

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513620
1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
CID 27162405
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 75363643
N-[1-(4-tert-butylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230614
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 86813801
5-bromo-N-[1-(4-tert-butylphenyl)ethyl]thiophene-3-carboxamide
CID 63523702
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 107903587
3-(4-tert-butylphenyl)-1-methyl-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 93014229
N-[1-(4-tert-butylphenyl)ethyl]-2-phenoxypropanamide
CID 132651097

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60506478) is N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is CC(NC(=O)c1cccc[n+]1[O-])c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is GPBRPGOVCSSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13(14-8-10-15(11-9-14)18(2,3)4)19-17(21)16-7-5-6-12-20(16)22/h5-13H,1-4H3,(H,19,21).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60506478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).