N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide

C18H17BrN3O+ — CID 8856319

IUPACN-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
SMILESC=Cn1c[n+](CC(=O)Nc2ccc(C)cc2Br)c2ccccc21
InChIInChI=1S/C18H16BrN3O/c1-3-21-12-22(17-7-5-4-6-16(17)21)11-18(23)20-15-9-8-13(2)10-14(15)19/h3-10,12H,1,11H2,2H3/p+1
InChIKeyIAROJIRUKCAANE-UHFFFAOYSA-O
MW371.26 g/mol
LogP3.74
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide

N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide (PubChem CID 8856319) has the molecular formula C18H17BrN3O+ and a molecular weight of 371.26 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
PubChem CID8856319
Molecular FormulaC18H17BrN3O+
Molecular Weight371.26 g/mol
Exact Mass370.05
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
SMILESC=Cn1c[n+](CC(=O)Nc2ccc(C)cc2Br)c2ccccc21
InChIInChI=1S/C18H16BrN3O/c1-3-21-12-22(17-7-5-4-6-16(17)21)11-18(23)20-15-9-8-13(2)10-14(15)19/h3-10,12H,1,11H2,2H3/p+1
InChIKeyIAROJIRUKCAANE-UHFFFAOYSA-O
XLogP3.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8856281
N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8854588
N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
CID 8828520
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
CID 8854832
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858697
N-(2-bromo-4-methylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751353
2-(benzotriazol-1-yl)-N-(2-bromo-4-methylphenyl)acetamide
CID 856354
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(2,4-dibromophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8826976
4-(2-aminophenoxy)-N-(2-bromo-4-methylphenyl)butanamide
CID 84551759
2-[(Z)-benzylideneamino]oxy-N-(2-bromo-4-methylphenyl)acetamide
CID 7643958

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide (CID 8856319) is N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide is C=Cn1c[n+](CC(=O)Nc2ccc(C)cc2Br)c2ccccc21.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The InChIKey is IAROJIRUKCAANE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16BrN3O/c1-3-21-12-22(17-7-5-4-6-16(17)21)11-18(23)20-15-9-8-13(2)10-14(15)19/h3-10,12H,1,11H2,2H3/p+1.
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide has a molecular weight of 371.26 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide is sourced from PubChem (CID 8856319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).