1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone

C20H22N2O3 — CID 17472921

IUPAC1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C20H22N2O3/c1-13-8-19-20(9-14(13)2)22(12-21-19)10-17(24)11-25-18-6-4-16(5-7-18)15(3)23/h4-9,12,17,24H,10-11H2,1-3H3
InChIKeyXLMIKARJXJFVNQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone

1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 17472921) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID17472921
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C20H22N2O3/c1-13-8-19-20(9-14(13)2)22(12-21-19)10-17(24)11-25-18-6-4-16(5-7-18)15(3)23/h4-9,12,17,24H,10-11H2,1-3H3
InChIKeyXLMIKARJXJFVNQ-UHFFFAOYSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 25352629
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzamide
CID 109415206
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 742001
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18087059
3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 1120298
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696
[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
CID 2197322
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 3149701
1-[4-[2-hydroxy-3-(2-pyridin-4-ylimidazol-1-yl)propoxy]phenyl]ethanone
CID 111476898

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (CID 17472921) is 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is XLMIKARJXJFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-8-19-20(9-14(13)2)22(12-21-19)10-17(24)11-25-18-6-4-16(5-7-18)15(3)23/h4-9,12,17,24H,10-11H2,1-3H3.
What are the key properties of 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 17472921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).