ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide

C20H22BrN2O3+ — CID 126957002

IUPACethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
SMILESBr.CCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N2O3.BrH/c1-3-25-20(24)14-22-15(2)21(17-11-7-8-12-18(17)22)13-19(23)16-9-5-4-6-10-16;/h4-12H,3,13-14H2,1-2H3;1H/q+1;
InChIKeyJOZOJKNVZBTNNI-UHFFFAOYSA-N
MW418.31 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide

ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide (PubChem CID 126957002) has the molecular formula C20H22BrN2O3+ and a molecular weight of 418.31 g/mol. Its IUPAC name is ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
PubChem CID126957002
Molecular FormulaC20H22BrN2O3+
Molecular Weight418.31 g/mol
Exact Mass417.08
IUPAC Nameethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
SMILESBr.CCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N2O3.BrH/c1-3-25-20(24)14-22-15(2)21(17-11-7-8-12-18(17)22)13-19(23)16-9-5-4-6-10-16;/h4-12H,3,13-14H2,1-2H3;1H/q+1;
InChIKeyJOZOJKNVZBTNNI-UHFFFAOYSA-N
XLogP3.26
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide 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

ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
CID 6332799
CID 6332799
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
CID 121354507
ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
CID 10566034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide?
The IUPAC name of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide (CID 126957002) is ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide.
What is the SMILES notation for ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide?
The canonical SMILES for ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide is Br.CCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide?
The InChIKey is JOZOJKNVZBTNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O3.BrH/c1-3-25-20(24)14-22-15(2)21(17-11-7-8-12-18(17)22)13-19(23)16-9-5-4-6-10-16;/h4-12H,3,13-14H2,1-2H3;1H/q+1;.
What are the key properties of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide?
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide has a molecular weight of 418.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide is sourced from PubChem (CID 126957002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).