1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

C23H27N3O4 — CID 7225214

IUPAC1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O
InChIInChI=1S/C23H27N3O4/c1-6-7-10-24-21(28)22(29)25(23(24)30)13-20(27)19-12-16(4)26(17(19)5)18-9-8-14(2)15(3)11-18/h8-9,11-12H,6-7,10,13H2,1-5H3
InChIKeySJVVOQFEWWSGKA-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.48
Rot. Bonds7

About 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 7225214) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID7225214
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O
InChIInChI=1S/C23H27N3O4/c1-6-7-10-24-21(28)22(29)25(23(24)30)13-20(27)19-12-16(4)26(17(19)5)18-9-8-14(2)15(3)11-18/h8-9,11-12H,6-7,10,13H2,1-5H3
InChIKeySJVVOQFEWWSGKA-UHFFFAOYSA-N
XLogP3.48
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16560415
2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
CID 45042535
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626615
1-butyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7738319
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7259135
1-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7824094
1-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626947
1-ethyl-3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7823937
(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175059
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 4666685
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9465783
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 7432224

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 7225214) is 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O.
What is the InChIKey of 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is SJVVOQFEWWSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-6-7-10-24-21(28)22(29)25(23(24)30)13-20(27)19-12-16(4)26(17(19)5)18-9-8-14(2)15(3)11-18/h8-9,11-12H,6-7,10,13H2,1-5H3.
What are the key properties of 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 409.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7225214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).