[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate

C20H22N2O3 — CID 851176

IUPAC[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1cccc(C)c1)Cn1c(C)nc2ccccc21
InChIInChI=1S/C20H22N2O3/c1-14-7-6-8-17(11-14)24-13-18(25-16(3)23)12-22-15(2)21-19-9-4-5-10-20(19)22/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyCRVUTLWCUHWTGB-SFHVURJKSA-N
MW338.41 g/mol
LogP3.66
Rot. Bonds6

About [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate

[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate (PubChem CID 851176) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
PubChem CID851176
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1cccc(C)c1)Cn1c(C)nc2ccccc21
InChIInChI=1S/C20H22N2O3/c1-14-7-6-8-17(11-14)24-13-18(25-16(3)23)12-22-15(2)21-19-9-4-5-10-20(19)22/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyCRVUTLWCUHWTGB-SFHVURJKSA-N
XLogP3.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
CID 851175
[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate
CID 1307155
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005993
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816
N-[2-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 85452280
2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972415
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate (CID 851176) is [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate is CC(=O)O[C@H](COc1cccc(C)c1)Cn1c(C)nc2ccccc21.
What is the InChIKey of [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate?
The InChIKey is CRVUTLWCUHWTGB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-7-6-8-17(11-14)24-13-18(25-16(3)23)12-22-15(2)21-19-9-4-5-10-20(19)22/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate?
[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate has a molecular weight of 338.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate is sourced from PubChem (CID 851176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).