1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol

C26H28N2O3 — CID 156620728

IUPAC1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)Cn1c(COc2c(C)cccc2C)nc2ccccc21
InChIInChI=1S/C26H28N2O3/c1-18-9-4-7-14-24(18)30-16-21(29)15-28-23-13-6-5-12-22(23)27-25(28)17-31-26-19(2)10-8-11-20(26)3/h4-14,21,29H,15-17H2,1-3H3
InChIKeyVRNMNZVTAFKUKS-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.98
Rot. Bonds8

About 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 156620728) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID156620728
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)Cn1c(COc2c(C)cccc2C)nc2ccccc21
InChIInChI=1S/C26H28N2O3/c1-18-9-4-7-14-24(18)30-16-21(29)15-28-23-13-6-5-12-22(23)27-25(28)17-31-26-19(2)10-8-11-20(26)3/h4-14,21,29H,15-17H2,1-3H3
InChIKeyVRNMNZVTAFKUKS-UHFFFAOYSA-N
XLogP4.98
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenoxy)-3-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933944
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620755
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 156620738
(2S)-1-(2,6-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 40532798
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-(2-methylphenoxy)-3-[2-(methylsulfonylmethyl)benzimidazol-1-yl]propan-2-ol
CID 42942526
(2S)-1-(2,3-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 92501227
(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 92501255
1-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 43841729
1-(4-methylphenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620697
1-(2-benzylbenzimidazol-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 156620660
1-(2-methylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960886

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 156620728) is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)Cn1c(COc2c(C)cccc2C)nc2ccccc21.
What is the InChIKey of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is VRNMNZVTAFKUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18-9-4-7-14-24(18)30-16-21(29)15-28-23-13-6-5-12-22(23)27-25(28)17-31-26-19(2)10-8-11-20(26)3/h4-14,21,29H,15-17H2,1-3H3.
What are the key properties of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 416.52 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 156620728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).