1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol

C27H30N2O3 — CID 156620755

IUPAC1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)Cn2c(COc3c(C)cccc3C)nc3ccccc32)cc1
InChIInChI=1S/C27H30N2O3/c1-4-21-12-14-23(15-13-21)31-17-22(30)16-29-25-11-6-5-10-24(25)28-26(29)18-32-27-19(2)8-7-9-20(27)3/h5-15,22,30H,4,16-18H2,1-3H3
InChIKeyFZHPUMNWKBTITK-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.23
Rot. Bonds9

About 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol (PubChem CID 156620755) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
PubChem CID156620755
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)Cn2c(COc3c(C)cccc3C)nc3ccccc32)cc1
InChIInChI=1S/C27H30N2O3/c1-4-21-12-14-23(15-13-21)31-17-22(30)16-29-25-11-6-5-10-24(25)28-26(29)18-32-27-19(2)8-7-9-20(27)3/h5-15,22,30H,4,16-18H2,1-3H3
InChIKeyFZHPUMNWKBTITK-UHFFFAOYSA-N
XLogP5.23
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 156620738
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620787
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 156620728
(2S)-1-(2,6-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 40532798
1-(4-methylphenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620697
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620722
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-(2,4-dichlorophenoxy)-3-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933944
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol (CID 156620755) is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol is CCc1ccc(OCC(O)Cn2c(COc3c(C)cccc3C)nc3ccccc32)cc1.
What is the InChIKey of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
The InChIKey is FZHPUMNWKBTITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-21-12-14-23(15-13-21)31-17-22(30)16-29-25-11-6-5-10-24(25)28-26(29)18-32-27-19(2)8-7-9-20(27)3/h5-15,22,30H,4,16-18H2,1-3H3.
What are the key properties of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol has a molecular weight of 430.55 g/mol, XLogP of 5.23, 9 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-(4-ethylphenoxy)propan-2-ol is sourced from PubChem (CID 156620755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).