2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C28H42BrN3O2 — CID 87653305

IUPAC2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1/n(CCC2C3CCC2CC3)ccn1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H41N3O2.BrH/c1-27(2,3)22-15-20(16-23(25(22)33)28(4,5)6)24(32)17-31-14-13-30(26(31)29)12-11-21-18-7-8-19(21)10-9-18;/h13-16,18-19,21,29,33H,7-12,17H2,1-6H3;1H/b29-26-;
InChIKeyCMQTWQXKKGGUCO-DJUUNRNFSA-N
MW532.57 g/mol
LogP6.36
Rot. Bonds6

About 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87653305) has the molecular formula C28H42BrN3O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID87653305
Molecular FormulaC28H42BrN3O2
Molecular Weight532.57 g/mol
Exact Mass531.25
IUPAC Name2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1/n(CCC2C3CCC2CC3)ccn1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H41N3O2.BrH/c1-27(2,3)22-15-20(16-23(25(22)33)28(4,5)6)24(32)17-31-14-13-30(26(31)29)12-11-21-18-7-8-19(21)10-9-18;/h13-16,18-19,21,29,33H,7-12,17H2,1-6H3;1H/b29-26-;
InChIKeyCMQTWQXKKGGUCO-DJUUNRNFSA-N
XLogP6.36
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87654136
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone
CID 59016266
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
CID 87653072
2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 161194039
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
2-(5-benzyl-2-imino-3-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652423
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 52997503
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide
CID 87651814

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87653305) is 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=c1/n(CCC2C3CCC2CC3)ccn1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is CMQTWQXKKGGUCO-DJUUNRNFSA-N. The full InChI is InChI=1S/C28H41N3O2.BrH/c1-27(2,3)22-15-20(16-23(25(22)33)28(4,5)6)24(32)17-31-14-13-30(26(31)29)12-11-21-18-7-8-19(21)10-9-18;/h13-16,18-19,21,29,33H,7-12,17H2,1-6H3;1H/b29-26-;.
What are the key properties of 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 532.57 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(7-bicyclo[2.2.1]heptanyl)ethyl]-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87653305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).