1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one

C18H25N3O3 — CID 138622090

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one
SMILESCC1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/t13?,14-,15-/m0/s1
InChIKeyCOQSLVGZWNDCBU-FGRDXJNISA-N
MW331.42 g/mol
LogP1.70
Rot. Bonds3

About 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one (PubChem CID 138622090) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one
PubChem CID138622090
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one
SMILESCC1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/t13?,14-,15-/m0/s1
InChIKeyCOQSLVGZWNDCBU-FGRDXJNISA-N
XLogP1.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-1,4-Benzodioxane-2-carbonyl piperazine
CID 2735449
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
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621544
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]-4-phenylimidazolidin-2-one
CID 138621575
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3,4-dimethylimidazolidin-2-one
CID 138621631

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one?
The IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one (CID 138622090) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one.
What is the SMILES notation for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one?
The canonical SMILES for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one is CC1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one?
The InChIKey is COQSLVGZWNDCBU-FGRDXJNISA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/t13?,14-,15-/m0/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5-methylimidazolidin-2-one is sourced from PubChem (CID 138622090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).