2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C20H20BrN3O4 — CID 163327659

IUPAC2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3ccc4c(c3)OCO4)n(C)c2N)cc1.[Br-]
InChIInChI=1S/C20H19N3O4.BrH/c1-22-16(14-5-8-18-19(9-14)27-12-26-18)10-23(20(22)21)11-17(24)13-3-6-15(25-2)7-4-13;/h3-10,21H,11-12H2,1-2H3;1H
InChIKeyMSKVPUXTPRHMKH-UHFFFAOYSA-N
MW446.30 g/mol
LogP-0.81
Rot. Bonds5

About 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 163327659) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
PubChem CID163327659
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3ccc4c(c3)OCO4)n(C)c2N)cc1.[Br-]
InChIInChI=1S/C20H19N3O4.BrH/c1-22-16(14-5-8-18-19(9-14)27-12-26-18)10-23(20(22)21)11-17(24)13-3-6-15(25-2)7-4-13;/h3-10,21H,11-12H2,1-2H3;1H
InChIKeyMSKVPUXTPRHMKH-UHFFFAOYSA-N
XLogP-0.81
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 163327664
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
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-phenylimidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 4687253
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 163327310
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
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-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 4035735
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 3604583
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione
CID 89348583
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 163327659) is 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cc(-c3ccc4c(c3)OCO4)n(C)c2N)cc1.[Br-].
What is the InChIKey of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is MSKVPUXTPRHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4.BrH/c1-22-16(14-5-8-18-19(9-14)27-12-26-18)10-23(20(22)21)11-17(24)13-3-6-15(25-2)7-4-13;/h3-10,21H,11-12H2,1-2H3;1H.
What are the key properties of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 446.30 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 163327659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).