1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride

C22H27ClN2O2 — CID 138961183

IUPAC1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccc(C)c(OCC(O)Cn2c(C3CCC3)nc3ccccc32)c1.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-15-10-11-16(2)21(12-15)26-14-18(25)13-24-20-9-4-3-8-19(20)23-22(24)17-6-5-7-17;/h3-4,8-12,17-18,25H,5-7,13-14H2,1-2H3;1H
InChIKeyXJDKYPFNTUOTJQ-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.78
Rot. Bonds6

About 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride

1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138961183) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
PubChem CID138961183
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccc(C)c(OCC(O)Cn2c(C3CCC3)nc3ccccc32)c1.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-15-10-11-16(2)21(12-15)26-14-18(25)13-24-20-9-4-3-8-19(20)23-22(24)17-6-5-7-17;/h3-4,8-12,17-18,25H,5-7,13-14H2,1-2H3;1H
InChIKeyXJDKYPFNTUOTJQ-UHFFFAOYSA-N
XLogP4.78
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960703
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960309
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol
CID 138960310
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 96571491
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 71296329
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138961191
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408154

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride (CID 138961183) is 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride is Cc1ccc(C)c(OCC(O)Cn2c(C3CCC3)nc3ccccc32)c1.Cl.
What is the InChIKey of 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is XJDKYPFNTUOTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.ClH/c1-15-10-11-16(2)21(12-15)26-14-18(25)13-24-20-9-4-3-8-19(20)23-22(24)17-6-5-7-17;/h3-4,8-12,17-18,25H,5-7,13-14H2,1-2H3;1H.
What are the key properties of 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride?
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138961183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).