3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione

C15H18N2O6 — CID 42896084

IUPAC3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(CC(O)COCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H18N2O6/c1-16-6-14(19)17(15(16)20)5-11(18)8-21-7-10-2-3-12-13(4-10)23-9-22-12/h2-4,11,18H,5-9H2,1H3
InChIKeyWSSJAHBGNZBNRZ-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.19
Rot. Bonds6

About 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione

3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione (PubChem CID 42896084) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
PubChem CID42896084
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(CC(O)COCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H18N2O6/c1-16-6-14(19)17(15(16)20)5-11(18)8-21-7-10-2-3-12-13(4-10)23-9-22-12/h2-4,11,18H,5-9H2,1H3
InChIKeyWSSJAHBGNZBNRZ-UHFFFAOYSA-N
XLogP0.19
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 31062269
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 36524382
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione (CID 42896084) is 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(CC(O)COCc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is WSSJAHBGNZBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-16-6-14(19)17(15(16)20)5-11(18)8-21-7-10-2-3-12-13(4-10)23-9-22-12/h2-4,11,18H,5-9H2,1H3.
What are the key properties of 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione?
3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 322.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 42896084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).