1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride

C25H31ClN2O3 — CID 138960186

IUPAC1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-2-24(29)18-12-14-21(15-13-18)30-17-20(28)16-27-23-11-7-6-10-22(23)26-25(27)19-8-4-3-5-9-19;/h6-7,10-15,19-20,28H,2-5,8-9,16-17H2,1H3;1H
InChIKeyLEWYJKYKHMHYFM-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.54
Rot. Bonds8

About 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride

1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 138960186) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
PubChem CID138960186
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-2-24(29)18-12-14-21(15-13-18)30-17-20(28)16-27-23-11-7-6-10-22(23)26-25(27)19-8-4-3-5-9-19;/h6-7,10-15,19-20,28H,2-5,8-9,16-17H2,1H3;1H
InChIKeyLEWYJKYKHMHYFM-UHFFFAOYSA-N
XLogP5.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 138960197
(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-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-cyclobutylbenzimidazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138961191
1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447
1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138960849
1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960184
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride (CID 138960186) is 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride is CCC(=O)c1ccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)cc1.Cl.
What is the InChIKey of 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The InChIKey is LEWYJKYKHMHYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.ClH/c1-2-24(29)18-12-14-21(15-13-18)30-17-20(28)16-27-23-11-7-6-10-22(23)26-25(27)19-8-4-3-5-9-19;/h6-7,10-15,19-20,28H,2-5,8-9,16-17H2,1H3;1H.
What are the key properties of 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 442.99 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 138960186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).