N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide

C17H21N3O2 — CID 86813801

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)c1ccc(C(N)CNC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H21N3O2/c1-12(2)13-6-8-14(9-7-13)15(18)11-19-17(21)16-5-3-4-10-20(16)22/h3-10,12,15H,11,18H2,1-2H3,(H,19,21)
InChIKeyAJZXXJUFVILEGT-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds5

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 86813801) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID86813801
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)c1ccc(C(N)CNC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H21N3O2/c1-12(2)13-6-8-14(9-7-13)15(18)11-19-17(21)16-5-3-4-10-20(16)22/h3-10,12,15H,11,18H2,1-2H3,(H,19,21)
InChIKeyAJZXXJUFVILEGT-UHFFFAOYSA-N
XLogP1.87
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 119525343
N-(4-butan-2-ylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 50740025
4-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]benzene-1,4-dicarboxamide
CID 119526891
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 119260530
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide;dihydrochloride
CID 119526338
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1,5-dimethylpyrrole-2-carboxamide
CID 119526933
2-(2-amino-2-oxoethyl)sulfanyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 119525363
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-propanoylbenzamide
CID 119526547
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 119527349
1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide
CID 60511961
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methylfuran-2-carboxamide
CID 119525583
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-chloro-6-fluorobenzamide
CID 119527099

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 86813801) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is CC(C)c1ccc(C(N)CNC(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is AJZXXJUFVILEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(2)13-6-8-14(9-7-13)15(18)11-19-17(21)16-5-3-4-10-20(16)22/h3-10,12,15H,11,18H2,1-2H3,(H,19,21).
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 86813801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).