2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C30H35BrClN3O2 — CID 52997503

IUPAC2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C30H34ClN3O2.BrH/c1-29(2,3)21-15-20(16-22(27(21)36)30(4,5)6)26(35)18-34-25-14-10-9-13-24(25)33(28(34)32)17-19-11-7-8-12-23(19)31;/h7-16,32,36H,17-18H2,1-6H3;1H/b32-28-;
InChIKeySSVKTPMWHOHLRA-AYIPHYDFSA-N
MW584.99 g/mol
LogP7.39
Rot. Bonds5

About 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 52997503) has the molecular formula C30H35BrClN3O2 and a molecular weight of 584.99 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID52997503
Molecular FormulaC30H35BrClN3O2
Molecular Weight584.99 g/mol
Exact Mass583.16
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C30H34ClN3O2.BrH/c1-29(2,3)21-15-20(16-22(27(21)36)30(4,5)6)26(35)18-34-25-14-10-9-13-24(25)33(28(34)32)17-19-11-7-8-12-23(19)31;/h7-16,32,36H,17-18H2,1-6H3;1H/b32-28-;
InChIKeySSVKTPMWHOHLRA-AYIPHYDFSA-N
XLogP7.39
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 3124402
1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone
CID 143648699
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87858833
3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide
CID 87653549
2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 59016242
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one
CID 16678573
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 4022529

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 52997503) is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is SSVKTPMWHOHLRA-AYIPHYDFSA-N. The full InChI is InChI=1S/C30H34ClN3O2.BrH/c1-29(2,3)21-15-20(16-22(27(21)36)30(4,5)6)26(35)18-34-25-14-10-9-13-24(25)33(28(34)32)17-19-11-7-8-12-23(19)31;/h7-16,32,36H,17-18H2,1-6H3;1H/b32-28-;.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 584.99 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 52997503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).