N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide

C19H17N3O3 — CID 51123858

IUPACN-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cccc(Oc2ncccc2NC(=O)c2cccc[n+]2[O-])c1C
InChIInChI=1S/C19H17N3O3/c1-13-7-5-10-17(14(13)2)25-19-15(8-6-11-20-19)21-18(23)16-9-3-4-12-22(16)24/h3-12H,1-2H3,(H,21,23)
InChIKeyVJXPAOOEKWSTTD-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.38
Rot. Bonds4

About N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 51123858) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID51123858
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cccc(Oc2ncccc2NC(=O)c2cccc[n+]2[O-])c1C
InChIInChI=1S/C19H17N3O3/c1-13-7-5-10-17(14(13)2)25-19-15(8-6-11-20-19)21-18(23)16-9-3-4-12-22(16)24/h3-12H,1-2H3,(H,21,23)
InChIKeyVJXPAOOEKWSTTD-UHFFFAOYSA-N
XLogP3.38
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[2-(2,3-dimethylphenoxy)-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674408
2-(cyclopropylmethylamino)-N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]acetamide;dihydrochloride
CID 119849007
2-amino-N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]pentanamide;dihydrochloride
CID 119848997
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 52702824
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 60524613
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 94629453
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoacetamide
CID 97007270
N-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 50740028
N-[2-[[2-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51121600
(E)-N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-3-(5-methoxy-3-pyridinyl)prop-2-enamide
CID 166205623
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 52690252
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
CID 68529970

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 51123858) is N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide is Cc1cccc(Oc2ncccc2NC(=O)c2cccc[n+]2[O-])c1C.
What is the InChIKey of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is VJXPAOOEKWSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-7-5-10-17(14(13)2)25-19-15(8-6-11-20-19)21-18(23)16-9-3-4-12-22(16)24/h3-12H,1-2H3,(H,21,23).
What are the key properties of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 51123858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).