2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone

C17H18N3O+ — CID 4281031

IUPAC2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c(N)[n+](C)c3ccccc32)cc1
InChIInChI=1S/C17H17N3O/c1-12-7-9-13(10-8-12)16(21)11-20-15-6-4-3-5-14(15)19(2)17(20)18/h3-10,18H,11H2,1-2H3/p+1
InChIKeyMNFAGPYFSWSWBN-UHFFFAOYSA-O
MW280.35 g/mol
LogP2.24
Rot. Bonds3

About 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 4281031) has the molecular formula C17H18N3O+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID4281031
Molecular FormulaC17H18N3O+
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c(N)[n+](C)c3ccccc32)cc1
InChIInChI=1S/C17H17N3O/c1-12-7-9-13(10-8-12)16(21)11-20-15-6-4-3-5-14(15)19(2)17(20)18/h3-10,18H,11H2,1-2H3/p+1
InChIKeyMNFAGPYFSWSWBN-UHFFFAOYSA-O
XLogP2.24
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone 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-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
2-(3-amino-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 23724302
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone (CID 4281031) is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2c(N)[n+](C)c3ccccc32)cc1.
What is the InChIKey of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is MNFAGPYFSWSWBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O/c1-12-7-9-13(10-8-12)16(21)11-20-15-6-4-3-5-14(15)19(2)17(20)18/h3-10,18H,11H2,1-2H3/p+1.
What are the key properties of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone?
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 280.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 4281031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).