tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H40N2O2 — CID 15069176

IUPACtert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C34H40N2O2/c1-23-19-30-31(20-24(23)2)36(32(35-30)21-25-11-7-6-8-12-25)22-26-15-17-27(18-16-26)28-13-9-10-14-29(28)33(37)38-34(3,4)5/h9-10,13-20,25H,6-8,11-12,21-22H2,1-5H3
InChIKeyWVZNMAONTQAHLW-UHFFFAOYSA-N
MW508.71 g/mol
LogP8.45
Rot. Bonds6

About tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15069176) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15069176
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC Nametert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C34H40N2O2/c1-23-19-30-31(20-24(23)2)36(32(35-30)21-25-11-7-6-8-12-25)22-26-15-17-27(18-16-26)28-13-9-10-14-29(28)33(37)38-34(3,4)5/h9-10,13-20,25H,6-8,11-12,21-22H2,1-5H3
InChIKeyWVZNMAONTQAHLW-UHFFFAOYSA-N
XLogP8.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755969
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756732
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479283
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
tert-butyl 2-[4-[[6-(2-oxopiperidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661957
1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole
CID 70852846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 15069176) is tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate is Cc1cc2nc(CC3CCCCC3)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2cc1C.
What is the InChIKey of tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is WVZNMAONTQAHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2/c1-23-19-30-31(20-24(23)2)36(32(35-30)21-25-11-7-6-8-12-25)22-26-15-17-27(18-16-26)28-13-9-10-14-29(28)33(37)38-34(3,4)5/h9-10,13-20,25H,6-8,11-12,21-22H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 508.71 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).