N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide

C19H19N4O3+ — CID 8854588

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
SMILESC=Cn1c[n+](CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18N4O3/c1-4-21-12-22(17-8-6-5-7-16(17)21)11-19(24)20-15-9-13(2)14(3)10-18(15)23(25)26/h4-10,12H,1,11H2,2-3H3/p+1
InChIKeyJLECTYFEASNYEC-UHFFFAOYSA-O
MW351.39 g/mol
LogP3.19
Rot. Bonds5

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

N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide (PubChem CID 8854588) has the molecular formula C19H19N4O3+ and a molecular weight of 351.39 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
PubChem CID8854588
Molecular FormulaC19H19N4O3+
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
SMILESC=Cn1c[n+](CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18N4O3/c1-4-21-12-22(17-8-6-5-7-16(17)21)11-19(24)20-15-9-13(2)14(3)10-18(15)23(25)26/h4-10,12H,1,11H2,2-3H3/p+1
InChIKeyJLECTYFEASNYEC-UHFFFAOYSA-O
XLogP3.19
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.19
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'}

Analyze N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromophenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 7466857
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8863350
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
CID 8854832
1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831500
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 9307130
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4041751
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide (CID 8854588) is N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide is C=Cn1c[n+](CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The InChIKey is JLECTYFEASNYEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4O3/c1-4-21-12-22(17-8-6-5-7-16(17)21)11-19(24)20-15-9-13(2)14(3)10-18(15)23(25)26/h4-10,12H,1,11H2,2-3H3/p+1.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide has a molecular weight of 351.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide is sourced from PubChem (CID 8854588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).