1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride

C26H35ClN2O2 — CID 138960184

IUPAC1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCCC(C)c1ccccc1OCC(O)Cn1c(C2CCCCC2)nc2ccccc21.Cl
InChIInChI=1S/C26H34N2O2.ClH/c1-3-19(2)22-13-7-10-16-25(22)30-18-21(29)17-28-24-15-9-8-14-23(24)27-26(28)20-11-5-4-6-12-20;/h7-10,13-16,19-21,29H,3-6,11-12,17-18H2,1-2H3;1H
InChIKeyTVHWPNRZGAWZNJ-UHFFFAOYSA-N
MW443.03 g/mol
LogP6.46
Rot. Bonds8

About 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride

1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride (PubChem CID 138960184) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
PubChem CID138960184
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCCC(C)c1ccccc1OCC(O)Cn1c(C2CCCCC2)nc2ccccc21.Cl
InChIInChI=1S/C26H34N2O2.ClH/c1-3-19(2)22-13-7-10-16-25(22)30-18-21(29)17-28-24-15-9-8-14-23(24)27-26(28)20-11-5-4-6-12-20;/h7-10,13-16,19-21,29H,3-6,11-12,17-18H2,1-2H3;1H
InChIKeyTVHWPNRZGAWZNJ-UHFFFAOYSA-N
XLogP6.46
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 56.46
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-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
1-(2-cyclopentylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138960308
1-(2-bromophenoxy)-3-(2-cyclopropylbenzimidazol-1-yl)propan-2-ol
CID 156620542
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960309
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
(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-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol
CID 138960310

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride (CID 138960184) is 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride is CCC(C)c1ccccc1OCC(O)Cn1c(C2CCCCC2)nc2ccccc21.Cl.
What is the InChIKey of 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is TVHWPNRZGAWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2.ClH/c1-3-19(2)22-13-7-10-16-25(22)30-18-21(29)17-28-24-15-9-8-14-23(24)27-26(28)20-11-5-4-6-12-20;/h7-10,13-16,19-21,29H,3-6,11-12,17-18H2,1-2H3;1H.
What are the key properties of 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 443.03 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).