2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C17H21N4O4+ — CID 8865828

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)C[n+]2ccc(N(C)C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-12-9-15(21(23)24)16(25-4)10-14(12)18-17(22)11-20-7-5-13(6-8-20)19(2)3/h5-10H,11H2,1-4H3/p+1
InChIKeyUWFJIDFKQKPIJQ-UHFFFAOYSA-O
MW345.38 g/mol
LogP1.90
Rot. Bonds6

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 8865828) has the molecular formula C17H21N4O4+ and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID8865828
Molecular FormulaC17H21N4O4+
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)C[n+]2ccc(N(C)C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-12-9-15(21(23)24)16(25-4)10-14(12)18-17(22)11-20-7-5-13(6-8-20)19(2)3/h5-10H,11H2,1-4H3/p+1
InChIKeyUWFJIDFKQKPIJQ-UHFFFAOYSA-O
XLogP1.90
TPSA88.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8863350
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593263
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
N-(4-methoxy-2-nitrophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827015
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 4879284
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
2-(2-fluoro-4-methylanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9100984
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 8865828) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)C[n+]2ccc(N(C)C)cc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is UWFJIDFKQKPIJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O4/c1-12-9-15(21(23)24)16(25-4)10-14(12)18-17(22)11-20-7-5-13(6-8-20)19(2)3/h5-10H,11H2,1-4H3/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 345.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 8865828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).