(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol

C21H26N2O3 — CID 7425030

IUPAC(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)Cn2c([C@@H](C)O)nc3ccccc32)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)16-8-10-18(11-9-16)26-13-17(25)12-23-20-7-5-4-6-19(20)22-21(23)15(3)24/h4-11,14-15,17,24-25H,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyOUDRASISVZROQK-WBVHZDCISA-N
MW354.45 g/mol
LogP3.65
Rot. Bonds7

About (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol

(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 7425030) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
PubChem CID7425030
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)Cn2c([C@@H](C)O)nc3ccccc32)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)16-8-10-18(11-9-16)26-13-17(25)12-23-20-7-5-4-6-19(20)22-21(23)15(3)24/h4-11,14-15,17,24-25H,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyOUDRASISVZROQK-WBVHZDCISA-N
XLogP3.65
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 766470
(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 1166400
1-naphthalen-2-yloxy-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 15998647
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7425022
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 138960942
(2R)-1-(3,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 96571408
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 156620738
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138960849
(1S)-1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 950441
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (CID 7425030) is (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccc(OC[C@@H](O)Cn2c([C@@H](C)O)nc3ccccc32)cc1.
What is the InChIKey of (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is OUDRASISVZROQK-WBVHZDCISA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)16-8-10-18(11-9-16)26-13-17(25)12-23-20-7-5-4-6-19(20)22-21(23)15(3)24/h4-11,14-15,17,24-25H,12-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 354.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 7425030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).