1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

C22H27ClN2O3 — CID 138960739

IUPAC1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(COCC(O)Cn2c(C3CCCO3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-16-8-10-17(11-9-16)14-26-15-18(25)13-24-20-6-3-2-5-19(20)23-22(24)21-7-4-12-27-21;/h2-3,5-6,8-11,18,21,25H,4,7,12-15H2,1H3;1H
InChIKeyCKTNIBCMIVMXIC-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.20
Rot. Bonds7

About 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (PubChem CID 138960739) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
PubChem CID138960739
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(COCC(O)Cn2c(C3CCCO3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-16-8-10-17(11-9-16)14-26-15-18(25)13-24-20-6-3-2-5-19(20)23-22(24)21-7-4-12-27-21;/h2-3,5-6,8-11,18,21,25H,4,7,12-15H2,1H3;1H
InChIKeyCKTNIBCMIVMXIC-UHFFFAOYSA-N
XLogP4.20
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyclopentylbenzimidazol-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol;hydrochloride
CID 138960275
1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960703
1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960774
1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 138960700
1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 138960775
1-(2,6-dimethoxyphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960725
1-(4-fluorophenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 138960724
1-(2-butan-2-ylbenzimidazol-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 138960839
1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole
CID 17000130
ethyl 2-[2-(oxolan-2-yl)benzimidazol-1-yl]acetate
CID 17000123
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
1-(2-bromoprop-2-enyl)-2-(oxolan-2-yl)benzimidazole;hydrochloride
CID 90485862

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (CID 138960739) is 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is Cc1ccc(COCC(O)Cn2c(C3CCCO3)nc3ccccc32)cc1.Cl.
What is the InChIKey of 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The InChIKey is CKTNIBCMIVMXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-16-8-10-17(11-9-16)14-26-15-18(25)13-24-20-6-3-2-5-19(20)23-22(24)21-7-4-12-27-21;/h2-3,5-6,8-11,18,21,25H,4,7,12-15H2,1H3;1H.
What are the key properties of 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 138960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).