(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol

C21H26N2O2 — CID 766470

IUPAC(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCCc1nc2ccccc2n1C[C@H](O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-4-21-22-19-7-5-6-8-20(19)23(21)13-17(24)14-25-18-11-9-16(10-12-18)15(2)3/h5-12,15,17,24H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyKGPZASWNRPVDKT-KRWDZBQOSA-N
MW338.45 g/mol
LogP4.16
Rot. Bonds7

About (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol

(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 766470) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
PubChem CID766470
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCCc1nc2ccccc2n1C[C@H](O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-4-21-22-19-7-5-6-8-20(19)23(21)13-17(24)14-25-18-11-9-16(10-12-18)15(2)3/h5-12,15,17,24H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyKGPZASWNRPVDKT-KRWDZBQOSA-N
XLogP4.16
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7425030
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 156620738
2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 25324083
(2R)-1-(4-chloro-3-methylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 92501230
(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 1166400
2-ethyl-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996424
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol (CID 766470) is (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol is CCc1nc2ccccc2n1C[C@H](O)COc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is KGPZASWNRPVDKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-21-22-19-7-5-6-8-20(19)23(21)13-17(24)14-25-18-11-9-16(10-12-18)15(2)3/h5-12,15,17,24H,4,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 338.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 766470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).