[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium

C16H18BrClN5O2+ — CID 149172010

IUPAC[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C(N=[N+]=N)c1ccc(Cl)cc1
InChIInChI=1S/C16H18BrClN5O2/c1-4-25-15(24)13-14(23(9(2)3)16(17)20-13)12(21-22-19)10-5-7-11(18)8-6-10/h5-9,12,19H,4H2,1-3H3/q+1
InChIKeyWZFXKVXJKTXLBS-UHFFFAOYSA-N
MW427.71 g/mol
LogP4.70
Rot. Bonds6

About [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium

[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium (PubChem CID 149172010) has the molecular formula C16H18BrClN5O2+ and a molecular weight of 427.71 g/mol. Its IUPAC name is [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium.

Molecular Properties

Compound Name[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
PubChem CID149172010
Molecular FormulaC16H18BrClN5O2+
Molecular Weight427.71 g/mol
Exact Mass426.03
IUPAC Name[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C(N=[N+]=N)c1ccc(Cl)cc1
InChIInChI=1S/C16H18BrClN5O2/c1-4-25-15(24)13-14(23(9(2)3)16(17)20-13)12(21-22-19)10-5-7-11(18)8-6-10/h5-9,12,19H,4H2,1-3H3/q+1
InChIKeyWZFXKVXJKTXLBS-UHFFFAOYSA-N
XLogP4.70
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 134186761
ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 138657312
ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate
CID 118095196
ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
CID 158770465
ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate
CID 142795680
ethyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 5260614
2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
CID 159620655
ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate
CID 157301378
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373

Frequently Asked Questions

What is the IUPAC name of [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium?
The IUPAC name of [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium (CID 149172010) is [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium.
What is the SMILES notation for [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium?
The canonical SMILES for [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium is CCOC(=O)c1nc(Br)n(C(C)C)c1C(N=[N+]=N)c1ccc(Cl)cc1.
What is the InChIKey of [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium?
The InChIKey is WZFXKVXJKTXLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN5O2/c1-4-25-15(24)13-14(23(9(2)3)16(17)20-13)12(21-22-19)10-5-7-11(18)8-6-10/h5-9,12,19H,4H2,1-3H3/q+1.
What are the key properties of [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium?
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium has a molecular weight of 427.71 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium is sourced from PubChem (CID 149172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).