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

C19H19BrN3O2+ — CID 4535939

IUPAC2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3cccc(Br)c3)n(C)c2N)cc1
InChIInChI=1S/C19H18BrN3O2/c1-22-17(14-4-3-5-15(20)10-14)11-23(19(22)21)12-18(24)13-6-8-16(25-2)9-7-13/h3-11,21H,12H2,1-2H3/p+1
InChIKeyOZBIFWVQFNQFCI-UHFFFAOYSA-O
MW401.28 g/mol
LogP3.22
Rot. Bonds5

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

2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 4535939) has the molecular formula C19H19BrN3O2+ and a molecular weight of 401.28 g/mol. Its IUPAC name is 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID4535939
Molecular FormulaC19H19BrN3O2+
Molecular Weight401.28 g/mol
Exact Mass400.07
IUPAC Name2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3cccc(Br)c3)n(C)c2N)cc1
InChIInChI=1S/C19H18BrN3O2/c1-22-17(14-4-3-5-15(20)10-14)11-23(19(22)21)12-18(24)13-6-8-16(25-2)9-7-13/h3-11,21H,12H2,1-2H3/p+1
InChIKeyOZBIFWVQFNQFCI-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'}

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Related Compounds

2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone
CID 3488250
2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
CID 5098935
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 5021987
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645
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-3-methyl-4-phenylimidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 4687253
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 4242965
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 163327310
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 4280283

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 4535939) is 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2cc(-c3cccc(Br)c3)n(C)c2N)cc1.
What is the InChIKey of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is OZBIFWVQFNQFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18BrN3O2/c1-22-17(14-4-3-5-15(20)10-14)11-23(19(22)21)12-18(24)13-6-8-16(25-2)9-7-13/h3-11,21H,12H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)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-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 4535939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).