(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide

C17H20N3O4+ — CID 8827745

IUPAC(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[n+]1cccc(C)c1C
InChIInChI=1S/C17H19N3O4/c1-11-6-5-9-19(12(11)2)13(3)17(21)18-15-10-14(20(22)23)7-8-16(15)24-4/h5-10,13H,1-4H3/p+1/t13-/m1/s1
InChIKeyHDZXSZMHNDBNQL-CYBMUJFWSA-O
MW330.36 g/mol
LogP2.71
Rot. Bonds5

About (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide

(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 8827745) has the molecular formula C17H20N3O4+ and a molecular weight of 330.36 g/mol. Its IUPAC name is (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID8827745
Molecular FormulaC17H20N3O4+
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[n+]1cccc(C)c1C
InChIInChI=1S/C17H19N3O4/c1-11-6-5-9-19(12(11)2)13(3)17(21)18-15-10-14(20(22)23)7-8-16(15)24-4/h5-10,13H,1-4H3/p+1/t13-/m1/s1
InChIKeyHDZXSZMHNDBNQL-CYBMUJFWSA-O
XLogP2.71
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717542
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876688
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
(2S)-2-(2-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2707147
(2S)-2-(2,3-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 30393331
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide (CID 8827745) is (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[n+]1cccc(C)c1C.
What is the InChIKey of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is HDZXSZMHNDBNQL-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H19N3O4/c1-11-6-5-9-19(12(11)2)13(3)17(21)18-15-10-14(20(22)23)7-8-16(15)24-4/h5-10,13H,1-4H3/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 330.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 8827745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).