2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone

C19H19BrN3O2+ — CID 3488250

IUPAC2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3cccc(Br)c3)c(N)n2C)cc1
InChIInChI=1S/C19H18BrN3O2/c1-22-17(13-6-8-16(25-2)9-7-13)11-23(19(22)21)12-18(24)14-4-3-5-15(20)10-14/h3-11,21H,12H2,1-2H3/p+1
InChIKeyGDAHPHGDYRYFSS-UHFFFAOYSA-O
MW401.28 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone

2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone (PubChem CID 3488250) has the molecular formula C19H19BrN3O2+ and a molecular weight of 401.28 g/mol. Its IUPAC name is 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone
PubChem CID3488250
Molecular FormulaC19H19BrN3O2+
Molecular Weight401.28 g/mol
Exact Mass400.07
IUPAC Name2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3cccc(Br)c3)c(N)n2C)cc1
InChIInChI=1S/C19H18BrN3O2/c1-22-17(13-6-8-16(25-2)9-7-13)11-23(19(22)21)12-18(24)14-4-3-5-15(20)10-14/h3-11,21H,12H2,1-2H3/p+1
InChIKeyGDAHPHGDYRYFSS-UHFFFAOYSA-O
XLogP3.22
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)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-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4535939
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645
2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
CID 5098935
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 163327659
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 5021987
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 4242965
2-(2-amino-3-methyl-4-phenylimidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 4687253
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 3604583
2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 5161191

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone (CID 3488250) is 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone is COc1ccc(-c2c[n+](CC(=O)c3cccc(Br)c3)c(N)n2C)cc1.
What is the InChIKey of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone?
The InChIKey is GDAHPHGDYRYFSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18BrN3O2/c1-22-17(13-6-8-16(25-2)9-7-13)11-23(19(22)21)12-18(24)14-4-3-5-15(20)10-14/h3-11,21H,12H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone?
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone has a molecular weight of 401.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone is sourced from PubChem (CID 3488250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).