2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole

C28H32N2O2 — CID 16998746

IUPAC2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
SMILESCc1cc(C)cc(OCCn2c(COc3ccc(C(C)(C)C)cc3)nc3ccccc32)c1
InChIInChI=1S/C28H32N2O2/c1-20-16-21(2)18-24(17-20)31-15-14-30-26-9-7-6-8-25(26)29-27(30)19-32-23-12-10-22(11-13-23)28(3,4)5/h6-13,16-18H,14-15,19H2,1-5H3
InChIKeyKLMJZQCRUTUUPR-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.61
Rot. Bonds7

About 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole

2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole (PubChem CID 16998746) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
PubChem CID16998746
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
SMILESCc1cc(C)cc(OCCn2c(COc3ccc(C(C)(C)C)cc3)nc3ccccc32)c1
InChIInChI=1S/C28H32N2O2/c1-20-16-21(2)18-24(17-20)31-15-14-30-26-9-7-6-8-25(26)29-27(30)19-32-23-12-10-22(11-13-23)28(3,4)5/h6-13,16-18H,14-15,19H2,1-5H3
InChIKeyKLMJZQCRUTUUPR-UHFFFAOYSA-N
XLogP6.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
2-[(4-tert-butylphenoxy)methyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16998750
2-[(4-tert-butylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879409
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
1-(2-phenoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 709525
2-[(4-chlorophenoxy)methyl]-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 16997088
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
1-[2-(4-tert-butylphenoxy)ethyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987415
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997884
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997229

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole (CID 16998746) is 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole is Cc1cc(C)cc(OCCn2c(COc3ccc(C(C)(C)C)cc3)nc3ccccc32)c1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole?
The InChIKey is KLMJZQCRUTUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-20-16-21(2)18-24(17-20)31-15-14-30-26-9-7-6-8-25(26)29-27(30)19-32-23-12-10-22(11-13-23)28(3,4)5/h6-13,16-18H,14-15,19H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole?
2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 16998746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).