1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole

C25H25ClN2O — CID 16997320

IUPAC1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
SMILESCC(C)(C)c1ccc(Cn2c(COc3ccccc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C25H25ClN2O/c1-25(2,3)19-14-12-18(13-15-19)16-28-22-10-6-5-9-21(22)27-24(28)17-29-23-11-7-4-8-20(23)26/h4-15H,16-17H2,1-3H3
InChIKeyDYMJZINEGGHDBI-UHFFFAOYSA-N
MW404.94 g/mol
LogP6.61
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole

1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole (PubChem CID 16997320) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
PubChem CID16997320
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
SMILESCC(C)(C)c1ccc(Cn2c(COc3ccccc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C25H25ClN2O/c1-25(2,3)19-14-12-18(13-15-19)16-28-22-10-6-5-9-21(22)27-24(28)17-29-23-11-7-4-8-20(23)26/h4-15H,16-17H2,1-3H3
InChIKeyDYMJZINEGGHDBI-UHFFFAOYSA-N
XLogP6.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997714
1-benzyl-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997302
2-[(2-methoxyphenoxy)methyl]-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 16997463
2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole
CID 16997288
2-[(2-chlorophenoxy)methyl]-1-nonylbenzimidazole
CID 16997296
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-[(4-tert-butylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878938
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997229
1-[(3,4-dichlorophenyl)methyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878159
1-[(2-chlorophenyl)methyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 4296806
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole (CID 16997320) is 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole is CC(C)(C)c1ccc(Cn2c(COc3ccccc3Cl)nc3ccccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole?
The InChIKey is DYMJZINEGGHDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-25(2,3)19-14-12-18(13-15-19)16-28-22-10-6-5-9-21(22)27-24(28)17-29-23-11-7-4-8-20(23)26/h4-15H,16-17H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole?
1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole has a molecular weight of 404.94 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).