2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C27H34BrN3O2 — CID 173495068

IUPAC2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCc1cn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=NBr)n1Cc1ccccc1
InChIInChI=1S/C27H34BrN3O2/c1-18-15-30(25(29-28)31(18)16-19-11-9-8-10-12-19)17-23(32)20-13-21(26(2,3)4)24(33)22(14-20)27(5,6)7/h8-15,33H,16-17H2,1-7H3
InChIKeyRYUPJJWVKOYYEF-UHFFFAOYSA-N
MW512.49 g/mol
LogP6.04
Rot. Bonds5

About 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173495068) has the molecular formula C27H34BrN3O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID173495068
Molecular FormulaC27H34BrN3O2
Molecular Weight512.49 g/mol
Exact Mass511.18
IUPAC Name2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCc1cn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=NBr)n1Cc1ccccc1
InChIInChI=1S/C27H34BrN3O2/c1-18-15-30(25(29-28)31(18)16-19-11-9-8-10-12-19)17-23(32)20-13-21(26(2,3)4)24(33)22(14-20)27(5,6)7/h8-15,33H,16-17H2,1-7H3
InChIKeyRYUPJJWVKOYYEF-UHFFFAOYSA-N
XLogP6.04
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 59016230
2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 59016242
3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide
CID 87653549
2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87858833
2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486254
2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173495122
2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486284
2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486217
1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046291
2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486303
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652114

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173495068) is 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is Cc1cn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=NBr)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is RYUPJJWVKOYYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN3O2/c1-18-15-30(25(29-28)31(18)16-19-11-9-8-10-12-19)17-23(32)20-13-21(26(2,3)4)24(33)22(14-20)27(5,6)7/h8-15,33H,16-17H2,1-7H3.
What are the key properties of 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 512.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173495068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).