2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate

C20H24BrN3O3 — CID 158034654

IUPAC2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate
SMILESCc1ccc(-c2cnc[nH]2)cc1.Cc1ccc(C(=O)CBr)cc1.NC=O.O
InChIInChI=1S/C10H10N2.C9H9BrO.CH3NO.H2O/c1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-7-2-4-8(5-3-7)9(11)6-10;2-1-3;/h2-7H,1H3,(H,11,12);2-5H,6H2,1H3;1H,(H2,2,3);1H2
InChIKeyJYZJJPRJRXNNGT-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.23
Rot. Bonds3

About 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate

2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate (PubChem CID 158034654) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate.

Molecular Properties

Compound Name2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate
PubChem CID158034654
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate
SMILESCc1ccc(-c2cnc[nH]2)cc1.Cc1ccc(C(=O)CBr)cc1.NC=O.O
InChIInChI=1S/C10H10N2.C9H9BrO.CH3NO.H2O/c1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-7-2-4-8(5-3-7)9(11)6-10;2-1-3;/h2-7H,1H3,(H,11,12);2-5H,6H2,1H3;1H,(H2,2,3);1H2
InChIKeyJYZJJPRJRXNNGT-UHFFFAOYSA-N
XLogP3.23
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
4-[4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]-N,N-dimethylbenzamide
CID 3235310
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)benzamide
CID 11742693
(S)-3-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzamide
CID 44590156
(4-fluorophenyl)-[2-(4-methylphenyl)-1H-imidazol-5-yl]methanone
CID 49787838
(4-fluorophenyl)(2-(p-tolyl)-1H-imidazol-5-yl)methanone hydrochloride
CID 49788059
(4-methylphenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanone
CID 11087037
3-(1H-Imidazol-4-yl)benzaldehyde
CID 10511388
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 162666933
3-methyl-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 132186337
phenyl-(5-phenyl-1H-imidazol-2-yl)methanone
CID 459427
(4-Bromophenyl)(5-(4-bromophenyl)-1H-imidazol-2-yl)methanone
CID 10971509

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate?
The IUPAC name of 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate (CID 158034654) is 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate.
What is the SMILES notation for 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate?
The canonical SMILES for 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate is Cc1ccc(-c2cnc[nH]2)cc1.Cc1ccc(C(=O)CBr)cc1.NC=O.O.
What is the InChIKey of 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate?
The InChIKey is JYZJJPRJRXNNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C9H9BrO.CH3NO.H2O/c1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-7-2-4-8(5-3-7)9(11)6-10;2-1-3;/h2-7H,1H3,(H,11,12);2-5H,6H2,1H3;1H,(H2,2,3);1H2.
What are the key properties of 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate?
2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate has a molecular weight of 434.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate is sourced from PubChem (CID 158034654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).