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

C23H27N3O5 — CID 15945261

IUPAC3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O5/c1-13(2)10-23(5)21(28)25(22(29)24-23)11-18(27)17-8-14(3)26(15(17)4)16-6-7-19-20(9-16)31-12-30-19/h6-9,13H,10-12H2,1-5H3,(H,24,29)
InChIKeySIDUQRGWAAKLHH-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.36
Rot. Bonds6

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

3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione (PubChem CID 15945261) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione
PubChem CID15945261
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O5/c1-13(2)10-23(5)21(28)25(22(29)24-23)11-18(27)17-8-14(3)26(15(17)4)16-6-7-19-20(9-16)31-12-30-19/h6-9,13H,10-12H2,1-5H3,(H,24,29)
InChIKeySIDUQRGWAAKLHH-UHFFFAOYSA-N
XLogP3.36
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.36
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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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-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione (CID 15945261) is 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-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-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione?
The InChIKey is SIDUQRGWAAKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-13(2)10-23(5)21(28)25(22(29)24-23)11-18(27)17-8-14(3)26(15(17)4)16-6-7-19-20(9-16)31-12-30-19/h6-9,13H,10-12H2,1-5H3,(H,24,29).
What are the key properties of 3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione?
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione has a molecular weight of 425.49 g/mol, XLogP of 3.36, 6 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-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 15945261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).