2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one

C14H18N3O3+ — CID 6986271

IUPAC2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
SMILESC=CCN1C(=O)C[NH+]=C1Nc1ccc(OC)cc1OC
InChIInChI=1S/C14H17N3O3/c1-4-7-17-13(18)9-15-14(17)16-11-6-5-10(19-2)8-12(11)20-3/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)/p+1
InChIKeyVSFJQBHIIYBOIH-UHFFFAOYSA-O
MW276.32 g/mol
LogP-0.42
Rot. Bonds5

About 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one

2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one (PubChem CID 6986271) has the molecular formula C14H18N3O3+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
PubChem CID6986271
Molecular FormulaC14H18N3O3+
Molecular Weight276.32 g/mol
Exact Mass276.13
IUPAC Name2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
SMILESC=CCN1C(=O)C[NH+]=C1Nc1ccc(OC)cc1OC
InChIInChI=1S/C14H17N3O3/c1-4-7-17-13(18)9-15-14(17)16-11-6-5-10(19-2)8-12(11)20-3/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)/p+1
InChIKeyVSFJQBHIIYBOIH-UHFFFAOYSA-O
XLogP-0.42
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
5-(2,4-dimethoxyanilino)-1,3-dimethyl-6-prop-2-enylpyrazolo[4,5-d]pyrimidin-7-one
CID 39894955
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
N-(2,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111322
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588012
N-(2,4-dimethoxyphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1217959
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467
1-(3-methoxyphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 91972530
N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110596555
N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134121134

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
The IUPAC name of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one (CID 6986271) is 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one is C=CCN1C(=O)C[NH+]=C1Nc1ccc(OC)cc1OC.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
The InChIKey is VSFJQBHIIYBOIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3/c1-4-7-17-13(18)9-15-14(17)16-11-6-5-10(19-2)8-12(11)20-3/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)/p+1.
What are the key properties of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one has a molecular weight of 276.32 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 6986271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).