(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C16H21N3O2 — CID 126132542

IUPAC(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(C(C)C)c2C)C1=O
InChIInChI=1S/C16H21N3O2/c1-6-7-18-15(20)14(17-16(18)21)9-13-8-11(4)19(10(2)3)12(13)5/h6,8-10H,1,7H2,2-5H3,(H,17,21)/b14-9+
InChIKeyDZBQAUJDHFKMLE-NTEUORMPSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds4

About (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126132542) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID126132542
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(C(C)C)c2C)C1=O
InChIInChI=1S/C16H21N3O2/c1-6-7-18-15(20)14(17-16(18)21)9-13-8-11(4)19(10(2)3)12(13)5/h6,8-10H,1,7H2,2-5H3,(H,17,21)/b14-9+
InChIKeyDZBQAUJDHFKMLE-NTEUORMPSA-N
XLogP2.76
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236745
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1003683
methyl 2-[(4E)-4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6045873
(5E)-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126137900
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126139590
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126141836
2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 4097779
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131187
methyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126148006
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132044
ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1006371
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 900405

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126132542) is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2cc(C)n(C(C)C)c2C)C1=O.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is DZBQAUJDHFKMLE-NTEUORMPSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-6-7-18-15(20)14(17-16(18)21)9-13-8-11(4)19(10(2)3)12(13)5/h6,8-10H,1,7H2,2-5H3,(H,17,21)/b14-9+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 287.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126132542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).