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

C21H24N2O3 — CID 25352629

IUPAC1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C21H24N2O3/c1-4-21(25)16-5-7-18(8-6-16)26-12-17(24)11-23-13-22-19-9-14(2)15(3)10-20(19)23/h5-10,13,17,24H,4,11-12H2,1-3H3/t17-/m1/s1
InChIKeyHARFAGZQUHIYRO-QGZVFWFLSA-N
MW352.43 g/mol
LogP3.69
Rot. Bonds7

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

1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 25352629) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID25352629
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C21H24N2O3/c1-4-21(25)16-5-7-18(8-6-16)26-12-17(24)11-23-13-22-19-9-14(2)15(3)10-20(19)23/h5-10,13,17,24H,4,11-12H2,1-3H3/t17-/m1/s1
InChIKeyHARFAGZQUHIYRO-QGZVFWFLSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
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
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
1-[4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 4919023
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24562605
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
CID 2197322

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (CID 25352629) is 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OC[C@H](O)Cn2cnc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is HARFAGZQUHIYRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-21(25)16-5-7-18(8-6-16)26-12-17(24)11-23-13-22-19-9-14(2)15(3)10-20(19)23/h5-10,13,17,24H,4,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 25352629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).