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

C27H30N2O3 — CID 156620787

IUPAC1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)Cn2c(COc3ccc(C)cc3C)nc3ccccc32)cc1
InChIInChI=1S/C27H30N2O3/c1-4-21-10-12-23(13-11-21)31-17-22(30)16-29-25-8-6-5-7-24(25)28-27(29)18-32-26-14-9-19(2)15-20(26)3/h5-15,22,30H,4,16-18H2,1-3H3
InChIKeyBFTXRIRXCHGFHR-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.23
Rot. Bonds9

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

1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol (PubChem CID 156620787) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
PubChem CID156620787
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)Cn2c(COc3ccc(C)cc3C)nc3ccccc32)cc1
InChIInChI=1S/C27H30N2O3/c1-4-21-10-12-23(13-11-21)31-17-22(30)16-29-25-8-6-5-7-24(25)28-27(29)18-32-26-14-9-19(2)15-20(26)3/h5-15,22,30H,4,16-18H2,1-3H3
InChIKeyBFTXRIRXCHGFHR-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-ethylphenoxy)propan-2-ol
CID 156620755
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
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
2-[(2,4-dimethylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310807
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 156620630
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
(2R)-1-(3,4-dimethylphenoxy)-3-[2-(methoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 27408285
(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 92501255
(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-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol (CID 156620787) is 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol is CCc1ccc(OCC(O)Cn2c(COc3ccc(C)cc3C)nc3ccccc32)cc1.
What is the InChIKey of 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
The InChIKey is BFTXRIRXCHGFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-21-10-12-23(13-11-21)31-17-22(30)16-29-25-8-6-5-7-24(25)28-27(29)18-32-26-14-9-19(2)15-20(26)3/h5-15,22,30H,4,16-18H2,1-3H3.
What are the key properties of 1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol?
1-[2-[(2,4-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-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol is sourced from PubChem (CID 156620787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).