1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone

C25H33N3O2 — CID 143648699

IUPAC1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC)c2ccccc2n1CC(=O)c1cc(CCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O2/c1-6-8-11-17-14-18(15-19(23(17)30)25(3,4)5)22(29)16-28-21-13-10-9-12-20(21)27(7-2)24(28)26/h9-10,12-15,26,30H,6-8,11,16H2,1-5H3/b26-24+
InChIKeyREKOOYRCEPLUIT-SHHOIMCASA-N
MW407.56 g/mol
LogP5.17
Rot. Bonds7

About 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone

1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone (PubChem CID 143648699) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone
PubChem CID143648699
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC)c2ccccc2n1CC(=O)c1cc(CCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O2/c1-6-8-11-17-14-18(15-19(23(17)30)25(3,4)5)22(29)16-28-21-13-10-9-12-20(21)27(7-2)24(28)26/h9-10,12-15,26,30H,6-8,11,16H2,1-5H3/b26-24+
InChIKeyREKOOYRCEPLUIT-SHHOIMCASA-N
XLogP5.17
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.17
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-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 52997503
2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 59016242
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-methoxyphenyl)ethanone;hydrobromide
CID 90485166
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
CID 52997824
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide
CID 87653549
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone
CID 59016266
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 648019
2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87858833
hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
CID 658288

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone (CID 143648699) is 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone is [H]/N=c1\n(CC)c2ccccc2n1CC(=O)c1cc(CCCC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone?
The InChIKey is REKOOYRCEPLUIT-SHHOIMCASA-N. The full InChI is InChI=1S/C25H33N3O2/c1-6-8-11-17-14-18(15-19(23(17)30)25(3,4)5)22(29)16-28-21-13-10-9-12-20(21)27(7-2)24(28)26/h9-10,12-15,26,30H,6-8,11,16H2,1-5H3/b26-24+.
What are the key properties of 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone?
1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone has a molecular weight of 407.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-5-tert-butyl-4-hydroxyphenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone is sourced from PubChem (CID 143648699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).