1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione

C17H18N2O7 — CID 8006003

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione
SMILESCCOCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H18N2O7/c1-2-24-7-3-6-18-15(21)16(22)19(17(18)23)9-12(20)11-4-5-13-14(8-11)26-10-25-13/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyWQXLOCRHALOFFM-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.82
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione

1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione (PubChem CID 8006003) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione
PubChem CID8006003
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione
SMILESCCOCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H18N2O7/c1-2-24-7-3-6-18-15(21)16(22)19(17(18)23)9-12(20)11-4-5-13-14(8-11)26-10-25-13/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyWQXLOCRHALOFFM-UHFFFAOYSA-N
XLogP0.82
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(3-ethoxypropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 17423258
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
CID 43321491
1-butyl-3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7738283
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2540215
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580043
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110579114
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9341742
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2498407
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62024301
1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione (CID 8006003) is 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione is CCOCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione?
The InChIKey is WQXLOCRHALOFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-2-24-7-3-6-18-15(21)16(22)19(17(18)23)9-12(20)11-4-5-13-14(8-11)26-10-25-13/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione?
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione has a molecular weight of 362.34 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 8006003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).