1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C17H21N3O4 — CID 7652333

IUPAC1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c1C
InChIInChI=1S/C17H21N3O4/c1-6-7-18-11(4)8-13(12(18)5)14(21)9-19-15(22)16(23)20(10(2)3)17(19)24/h6,8,10H,1,7,9H2,2-5H3
InChIKeyGPTCLSPTULXPGW-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 7652333) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID7652333
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c1C
InChIInChI=1S/C17H21N3O4/c1-6-7-18-11(4)8-13(12(18)5)14(21)9-19-15(22)16(23)20(10(2)3)17(19)24/h6,8,10H,1,7,9H2,2-5H3
InChIKeyGPTCLSPTULXPGW-UHFFFAOYSA-N
XLogP1.67
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952127
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975729
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7681384
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7259135
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113853
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807334
1-ethyl-3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7823937
1-[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807264
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706852
1-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975596
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580160
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 7652333) is 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione is C=CCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c1C.
What is the InChIKey of 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is GPTCLSPTULXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-6-7-18-11(4)8-13(12(18)5)14(21)9-19-15(22)16(23)20(10(2)3)17(19)24/h6,8,10H,1,7,9H2,2-5H3.
What are the key properties of 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 331.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 7652333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).