1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one

C18H18N2O5 — CID 94817569

IUPAC1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H](O)COc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H18N2O5/c1-19-14-4-2-3-5-15(14)20(18(19)22)9-12(21)10-23-13-6-7-16-17(8-13)25-11-24-16/h2-8,12,21H,9-11H2,1H3/t12-/m1/s1
InChIKeyBGJADLWGWSSESA-GFCCVEGCSA-N
MW342.35 g/mol
LogP1.51
Rot. Bonds5

About 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one

1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one (PubChem CID 94817569) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
PubChem CID94817569
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H](O)COc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H18N2O5/c1-19-14-4-2-3-5-15(14)20(18(19)22)9-12(21)10-23-13-6-7-16-17(8-13)25-11-24-16/h2-8,12,21H,9-11H2,1H3/t12-/m1/s1
InChIKeyBGJADLWGWSSESA-GFCCVEGCSA-N
XLogP1.51
TPSA74.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42947275
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42890527
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 52502610
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2134501
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 6603270

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one (CID 94817569) is 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C[C@@H](O)COc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one?
The InChIKey is BGJADLWGWSSESA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-19-14-4-2-3-5-15(14)20(18(19)22)9-12(21)10-23-13-6-7-16-17(8-13)25-11-24-16/h2-8,12,21H,9-11H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one?
1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one has a molecular weight of 342.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 94817569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).