1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride

C26H35ClN2O2 — CID 138960309

IUPAC1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)Cn2c(C3CCCC3)nc3ccccc32)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C26H34N2O2.ClH/c1-18-13-14-24(21(15-18)26(2,3)4)30-17-20(29)16-28-23-12-8-7-11-22(23)27-25(28)19-9-5-6-10-19;/h7-8,11-15,19-20,29H,5-6,9-10,16-17H2,1-4H3;1H
InChIKeyJLCXHAZOHYABTA-UHFFFAOYSA-N
MW443.03 g/mol
LogP6.16
Rot. Bonds6

About 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride

1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride (PubChem CID 138960309) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
PubChem CID138960309
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)Cn2c(C3CCCC3)nc3ccccc32)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C26H34N2O2.ClH/c1-18-13-14-24(21(15-18)26(2,3)4)30-17-20(29)16-28-23-12-8-7-11-22(23)27-25(28)19-9-5-6-10-19;/h7-8,11-15,19-20,29H,5-6,9-10,16-17H2,1-4H3;1H
InChIKeyJLCXHAZOHYABTA-UHFFFAOYSA-N
XLogP6.16
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol
CID 138960310
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
1-(2-cyclopentylbenzimidazol-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol;hydrochloride
CID 138960275
(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-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960184
1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960774
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-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138961191

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride (CID 138960309) is 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride is Cc1ccc(OCC(O)Cn2c(C3CCCC3)nc3ccccc32)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is JLCXHAZOHYABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2.ClH/c1-18-13-14-24(21(15-18)26(2,3)4)30-17-20(29)16-28-23-12-8-7-11-22(23)27-25(28)19-9-5-6-10-19;/h7-8,11-15,19-20,29H,5-6,9-10,16-17H2,1-4H3;1H.
What are the key properties of 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 443.03 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).