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

C24H29ClN2O3 — CID 138960285

IUPAC1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C3CCCC3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C24H28N2O3.ClH/c1-2-23(28)17-11-13-20(14-12-17)29-16-19(27)15-26-22-10-6-5-9-21(22)25-24(26)18-7-3-4-8-18;/h5-6,9-14,18-19,27H,2-4,7-8,15-16H2,1H3;1H
InChIKeyJKKYWGCONQXHEG-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.15
Rot. Bonds8

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

1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 138960285) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
PubChem CID138960285
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C3CCCC3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C24H28N2O3.ClH/c1-2-23(28)17-11-13-20(14-12-17)29-16-19(27)15-26-22-10-6-5-9-21(22)25-24(26)18-7-3-4-8-18;/h5-6,9-14,18-19,27H,2-4,7-8,15-16H2,1H3;1H
InChIKeyJKKYWGCONQXHEG-UHFFFAOYSA-N
XLogP5.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
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-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
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960184
1-(2-cyclopropylbenzimidazol-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 156620536

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride (CID 138960285) is 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride is CCC(=O)c1ccc(OCC(O)Cn2c(C3CCCC3)nc3ccccc32)cc1.Cl.
What is the InChIKey of 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The InChIKey is JKKYWGCONQXHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.ClH/c1-2-23(28)17-11-13-20(14-12-17)29-16-19(27)15-26-22-10-6-5-9-21(22)25-24(26)18-7-3-4-8-18;/h5-6,9-14,18-19,27H,2-4,7-8,15-16H2,1H3;1H.
What are the key properties of 1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 5.15, 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-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 138960285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).