1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone

C21H24N2O3 — CID 1090516

IUPAC1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OC[C@@H](O)Cn1c(C(C)C)nc2ccccc21
InChIInChI=1S/C21H24N2O3/c1-14(2)21-22-18-9-5-6-10-19(18)23(21)12-16(25)13-26-20-11-7-4-8-17(20)15(3)24/h4-11,14,16,25H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyAKRJSLBYMTUSRP-INIZCTEOSA-N
MW352.43 g/mol
LogP3.80
Rot. Bonds7

About 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone

1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone (PubChem CID 1090516) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone
PubChem CID1090516
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OC[C@@H](O)Cn1c(C(C)C)nc2ccccc21
InChIInChI=1S/C21H24N2O3/c1-14(2)21-22-18-9-5-6-10-19(18)23(21)12-16(25)13-26-20-11-7-4-8-17(20)15(3)24/h4-11,14,16,25H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyAKRJSLBYMTUSRP-INIZCTEOSA-N
XLogP3.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]ethanone
CID 1090509
1-(2-methylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960886
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 44884546
1-(2,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960897
1-naphthalen-2-yloxy-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 15998647
(2R)-1-(3,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 96571408
1-(2-chloro-4-methylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960959
1-(2-bromophenoxy)-3-(2-butan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960829
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 138960942
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7425030
N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide
CID 42944370
1-(2,3-dimethylphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 46270242

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone (CID 1090516) is 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone is CC(=O)c1ccccc1OC[C@@H](O)Cn1c(C(C)C)nc2ccccc21.
What is the InChIKey of 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone?
The InChIKey is AKRJSLBYMTUSRP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(2)21-22-18-9-5-6-10-19(18)23(21)12-16(25)13-26-20-11-7-4-8-17(20)15(3)24/h4-11,14,16,25H,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone?
1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone has a molecular weight of 352.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 1090516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).