1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

C24H29ClN2O3 — CID 138960595

IUPAC1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)Cn1c(C2CCOCC2)nc2ccccc21.Cl
InChIInChI=1S/C24H28N2O3.ClH/c1-2-7-18-8-3-6-11-23(18)29-17-20(27)16-26-22-10-5-4-9-21(22)25-24(26)19-12-14-28-15-13-19;/h2-6,8-11,19-20,27H,1,7,12-17H2;1H
InChIKeyCXJKLTOIOJLVLL-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.52
Rot. Bonds8

About 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138960595) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
PubChem CID138960595
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)Cn1c(C2CCOCC2)nc2ccccc21.Cl
InChIInChI=1S/C24H28N2O3.ClH/c1-2-7-18-8-3-6-11-23(18)29-17-20(27)16-26-22-10-5-4-9-21(22)25-24(26)19-12-14-28-15-13-19;/h2-6,8-11,19-20,27H,1,7,12-17H2;1H
InChIKeyCXJKLTOIOJLVLL-UHFFFAOYSA-N
XLogP4.52
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclopentylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138960308
1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960561
1-(2-bromophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960554
1-(2-methylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 3152611
1-naphthalen-2-yloxy-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960604
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 44884546
1-(2-bromophenoxy)-3-(2-cyclopropylbenzimidazol-1-yl)propan-2-ol
CID 156620542
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960583
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960584
1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960184
1-(2-methylbenzimidazol-1-yl)-3-(4-methyl-2-prop-2-enylphenoxy)propan-2-ol
CID 4105773
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (CID 138960595) is 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is C=CCc1ccccc1OCC(O)Cn1c(C2CCOCC2)nc2ccccc21.Cl.
What is the InChIKey of 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is CXJKLTOIOJLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.ClH/c1-2-7-18-8-3-6-11-23(18)29-17-20(27)16-26-22-10-5-4-9-21(22)25-24(26)19-12-14-28-15-13-19;/h2-6,8-11,19-20,27H,1,7,12-17H2;1H.
What are the key properties of 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).