[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate

C20H21BrN2O3 — CID 2197322

IUPAC[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1ccc(Br)cc1)Cn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C20H21BrN2O3/c1-13-8-19-20(9-14(13)2)23(12-22-19)10-18(26-15(3)24)11-25-17-6-4-16(21)5-7-17/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyZANJJNONUQVRMY-SFHVURJKSA-N
MW417.30 g/mol
LogP4.43
Rot. Bonds6

About [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate

[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate (PubChem CID 2197322) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
PubChem CID2197322
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1ccc(Br)cc1)Cn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C20H21BrN2O3/c1-13-8-19-20(9-14(13)2)23(12-22-19)10-18(26-15(3)24)11-25-17-6-4-16(21)5-7-17/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyZANJJNONUQVRMY-SFHVURJKSA-N
XLogP4.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
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
(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-methylpropanoic acid
CID 51704130
[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
CID 2946455
3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 1120298
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate (CID 2197322) is [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate is CC(=O)O[C@H](COc1ccc(Br)cc1)Cn1cnc2cc(C)c(C)cc21.
What is the InChIKey of [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate?
The InChIKey is ZANJJNONUQVRMY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13-8-19-20(9-14(13)2)23(12-22-19)10-18(26-15(3)24)11-25-17-6-4-16(21)5-7-17/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate?
[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate has a molecular weight of 417.30 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 2197322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).