3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione

C24H29N3O5 — CID 2579755

IUPAC3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
SMILESCCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O
InChIInChI=1S/C24H29N3O5/c1-5-9-24(10-6-2)22(29)26(23(30)25-24)13-19(28)18-11-15(3)27(16(18)4)17-7-8-20-21(12-17)32-14-31-20/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3,(H,25,30)
InChIKeyPSZFRKQITWAICB-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.90
Rot. Bonds8

About 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione

3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione (PubChem CID 2579755) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
PubChem CID2579755
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
SMILESCCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O
InChIInChI=1S/C24H29N3O5/c1-5-9-24(10-6-2)22(29)26(23(30)25-24)13-19(28)18-11-15(3)27(16(18)4)17-7-8-20-21(12-17)32-14-31-20/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3,(H,25,30)
InChIKeyPSZFRKQITWAICB-UHFFFAOYSA-N
XLogP3.90
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41136655
(5S,6S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41068125
3'-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878011
(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2578060
(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41199001
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604883
(5R)-5-(1,3-benzodioxol-5-yl)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7359236
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
(5R)-5-(1,3-benzodioxol-5-yl)-3-[2-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41023966
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41236591

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione (CID 2579755) is 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione is CCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O.
What is the InChIKey of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione?
The InChIKey is PSZFRKQITWAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-5-9-24(10-6-2)22(29)26(23(30)25-24)13-19(28)18-11-15(3)27(16(18)4)17-7-8-20-21(12-17)32-14-31-20/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3,(H,25,30).
What are the key properties of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione?
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione has a molecular weight of 439.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione is sourced from PubChem (CID 2579755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).