(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol

C24H30N2O2 — CID 96571491

IUPAC(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)Cn2c(C3CCCCC3)nc3ccccc32)cc1C
InChIInChI=1S/C24H30N2O2/c1-17-12-13-21(14-18(17)2)28-16-20(27)15-26-23-11-7-6-10-22(23)25-24(26)19-8-4-3-5-9-19/h6-7,10-14,19-20,27H,3-5,8-9,15-16H2,1-2H3/t20-/m0/s1
InChIKeyRXRIRGGKCJNWMU-FQEVSTJZSA-N
MW378.52 g/mol
LogP5.14
Rot. Bonds6

About (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol

(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol (PubChem CID 96571491) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
PubChem CID96571491
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)Cn2c(C3CCCCC3)nc3ccccc32)cc1C
InChIInChI=1S/C24H30N2O2/c1-17-12-13-21(14-18(17)2)28-16-20(27)15-26-23-11-7-6-10-22(23)25-24(26)19-8-4-3-5-9-19/h6-7,10-14,19-20,27H,3-5,8-9,15-16H2,1-2H3/t20-/m0/s1
InChIKeyRXRIRGGKCJNWMU-FQEVSTJZSA-N
XLogP5.14
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 71296329
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136
1-(2-cyclopropylbenzimidazol-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 156620536
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
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
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol (CID 96571491) is (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OC[C@@H](O)Cn2c(C3CCCCC3)nc3ccccc32)cc1C.
What is the InChIKey of (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol?
The InChIKey is RXRIRGGKCJNWMU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-17-12-13-21(14-18(17)2)28-16-20(27)15-26-23-11-7-6-10-22(23)25-24(26)19-8-4-3-5-9-19/h6-7,10-14,19-20,27H,3-5,8-9,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol?
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol has a molecular weight of 378.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 96571491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).