2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile

C20H21N3O2 — CID 25324083

IUPAC2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
SMILESCCc1nc2ccccc2n1C[C@H](O)COc1ccc(CC#N)cc1
InChIInChI=1S/C20H21N3O2/c1-2-20-22-18-5-3-4-6-19(18)23(20)13-16(24)14-25-17-9-7-15(8-10-17)11-12-21/h3-10,16,24H,2,11,13-14H2,1H3/t16-/m0/s1
InChIKeyOWPJYYILIFFXFN-INIZCTEOSA-N
MW335.41 g/mol
LogP3.10
Rot. Bonds7

About 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile

2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile (PubChem CID 25324083) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
PubChem CID25324083
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
SMILESCCc1nc2ccccc2n1C[C@H](O)COc1ccc(CC#N)cc1
InChIInChI=1S/C20H21N3O2/c1-2-20-22-18-5-3-4-6-19(18)23(20)13-16(24)14-25-17-9-7-15(8-10-17)11-12-21/h3-10,16,24H,2,11,13-14H2,1H3/t16-/m0/s1
InChIKeyOWPJYYILIFFXFN-INIZCTEOSA-N
XLogP3.10
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 766470
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
(2R)-1-(4-chloro-3-methylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 92501230
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620755
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
1-(2-ethylbenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144476
(2S)-1-(2,6-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 40532798
(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-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 156620598
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
CID 172933757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile (CID 25324083) is 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile is CCc1nc2ccccc2n1C[C@H](O)COc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
The InChIKey is OWPJYYILIFFXFN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-20-22-18-5-3-4-6-19(18)23(20)13-16(24)14-25-17-9-7-15(8-10-17)11-12-21/h3-10,16,24H,2,11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile?
2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile is sourced from PubChem (CID 25324083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).