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

C23H29ClN2O2 — CID 138960136

IUPAC1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)c1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-17-8-7-11-20(14-17)27-16-19(26)15-25-22-13-6-5-12-21(22)24-23(25)18-9-3-2-4-10-18;/h5-8,11-14,18-19,26H,2-4,9-10,15-16H2,1H3;1H
InChIKeyQKXMLQNTGVSIEQ-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.25
Rot. Bonds6

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

1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138960136) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
PubChem CID138960136
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)c1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-17-8-7-11-20(14-17)27-16-19(26)15-25-22-13-6-5-12-21(22)24-23(25)18-9-3-2-4-10-18;/h5-8,11-14,18-19,26H,2-4,9-10,15-16H2,1H3;1H
InChIKeyQKXMLQNTGVSIEQ-UHFFFAOYSA-N
XLogP5.25
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-cyclobutylbenzimidazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138961191
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960309
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
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-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride (CID 138960136) is 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride is Cc1cccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)c1.Cl.
What is the InChIKey of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is QKXMLQNTGVSIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c1-17-8-7-11-20(14-17)27-16-19(26)15-25-22-13-6-5-12-21(22)24-23(25)18-9-3-2-4-10-18;/h5-8,11-14,18-19,26H,2-4,9-10,15-16H2,1H3;1H.
What are the key properties of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).