3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione

C17H21N3O4 — CID 138621544

IUPAC3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/t12-,13-/m0/s1
InChIKeyFJUDDUPAGIBKHN-STQMWFEESA-N
MW331.37 g/mol
LogP0.84
Rot. Bonds3

About 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione (PubChem CID 138621544) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
PubChem CID138621544
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/t12-,13-/m0/s1
InChIKeyFJUDDUPAGIBKHN-STQMWFEESA-N
XLogP0.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4,4-dimethylimidazolidin-2-one
CID 138621353
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione
CID 138621362
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 138621471
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidin-2-one
CID 138621509
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-(oxan-4-yl)imidazolidine-2,4,5-trione
CID 138621518
2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 138621533
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-ethylimidazolidine-2,4,5-trione
CID 138621546
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3,4-dimethylimidazolidin-2-one
CID 138621631
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidin-2-one
CID 138621689
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one
CID 138622090
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-methylimidazolidin-2-one
CID 168273975

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione (CID 138621544) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione is O=C1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is FJUDDUPAGIBKHN-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 331.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 138621544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).