1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

C22H27ClN2O3 — CID 138960703

IUPAC1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(C)c(OCC(O)Cn2c(C3CCCO3)nc3ccccc32)c1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-15-9-10-16(2)21(12-15)27-14-17(25)13-24-19-7-4-3-6-18(19)23-22(24)20-8-5-11-26-20;/h3-4,6-7,9-10,12,17,20,25H,5,8,11,13-14H2,1-2H3;1H
InChIKeyQJJJQUBJGJTCAI-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.37
Rot. Bonds6

About 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (PubChem CID 138960703) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
PubChem CID138960703
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(C)c(OCC(O)Cn2c(C3CCCO3)nc3ccccc32)c1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-15-9-10-16(2)21(12-15)27-14-17(25)13-24-19-7-4-3-6-18(19)23-22(24)20-8-5-11-26-20;/h3-4,6-7,9-10,12,17,20,25H,5,8,11,13-14H2,1-2H3;1H
InChIKeyQJJJQUBJGJTCAI-UHFFFAOYSA-N
XLogP4.37
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960774
1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 138960775
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 138960700
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2,6-dimethoxyphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960725
1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960739
1-(4-fluorophenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 138960724
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
1-(2,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960897
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960309

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (CID 138960703) is 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is Cc1ccc(C)c(OCC(O)Cn2c(C3CCCO3)nc3ccccc32)c1.Cl.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The InChIKey is QJJJQUBJGJTCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-15-9-10-16(2)21(12-15)27-14-17(25)13-24-19-7-4-3-6-18(19)23-22(24)20-8-5-11-26-20;/h3-4,6-7,9-10,12,17,20,25H,5,8,11,13-14H2,1-2H3;1H.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 138960703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).