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

C17H21N4O3+ — CID 8863350

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)C[n+]2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H20N4O3/c1-12-9-15(16(21(23)24)10-13(12)2)18-17(22)11-20-7-5-14(6-8-20)19(3)4/h5-10H,11H2,1-4H3/p+1
InChIKeyNXWRKKWSNNZARL-UHFFFAOYSA-O
MW329.38 g/mol
LogP2.20
Rot. Bonds5

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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 8863350) has the molecular formula C17H21N4O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID8863350
Molecular FormulaC17H21N4O3+
Molecular Weight329.38 g/mol
Exact Mass329.16
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)C[n+]2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H20N4O3/c1-12-9-15(16(21(23)24)10-13(12)2)18-17(22)11-20-7-5-14(6-8-20)19(3)4/h5-10H,11H2,1-4H3/p+1
InChIKeyNXWRKKWSNNZARL-UHFFFAOYSA-O
XLogP2.20
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.20
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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8865828
1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831500
N-(4-methoxy-2-nitrophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827015
[2-(diethylamino)-2-oxoethyl]-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8692378
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9167207
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8854588
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
N-(4,5-dimethyl-2-nitrophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797888
4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
CID 7218076

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 8863350) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)C[n+]2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is NXWRKKWSNNZARL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O3/c1-12-9-15(16(21(23)24)10-13(12)2)18-17(22)11-20-7-5-14(6-8-20)19(3)4/h5-10H,11H2,1-4H3/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 329.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 8863350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).