N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

C21H24N3O3+ — CID 8759540

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCc1cc(NC(=O)C[NH+]2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H23N3O3/c1-15-12-19(20(24(26)27)13-16(15)2)22-21(25)14-23-10-8-18(9-11-23)17-6-4-3-5-7-17/h3-8,12-13H,9-11,14H2,1-2H3,(H,22,25)/p+1
InChIKeyKATDPHLLQYEQOI-UHFFFAOYSA-O
MW366.44 g/mol
LogP2.52
Rot. Bonds5

About N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (PubChem CID 8759540) has the molecular formula C21H24N3O3+ and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
PubChem CID8759540
Molecular FormulaC21H24N3O3+
Molecular Weight366.44 g/mol
Exact Mass366.18
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCc1cc(NC(=O)C[NH+]2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H23N3O3/c1-15-12-19(20(24(26)27)13-16(15)2)22-21(25)14-23-10-8-18(9-11-23)17-6-4-3-5-7-17/h3-8,12-13H,9-11,14H2,1-2H3,(H,22,25)/p+1
InChIKeyKATDPHLLQYEQOI-UHFFFAOYSA-O
XLogP2.52
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
N-(3,4-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759293
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8900026
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754286

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (CID 8759540) is N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is Cc1cc(NC(=O)C[NH+]2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The InChIKey is KATDPHLLQYEQOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O3/c1-15-12-19(20(24(26)27)13-16(15)2)22-21(25)14-23-10-8-18(9-11-23)17-6-4-3-5-7-17/h3-8,12-13H,9-11,14H2,1-2H3,(H,22,25)/p+1.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide has a molecular weight of 366.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8759540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).