5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one

C16H21N3O2 — CID 163655247

IUPAC5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one
SMILESCCC1(C)NC(=O)C(C(C)=NNc2ccc(C)cc2)=C1O
InChIInChI=1S/C16H21N3O2/c1-5-16(4)14(20)13(15(21)17-16)11(3)18-19-12-8-6-10(2)7-9-12/h6-9,19-20H,5H2,1-4H3,(H,17,21)
InChIKeyDBCUGYMTQAYULR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.89
Rot. Bonds4

About 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one

5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one (PubChem CID 163655247) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one
PubChem CID163655247
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one
SMILESCCC1(C)NC(=O)C(C(C)=NNc2ccc(C)cc2)=C1O
InChIInChI=1S/C16H21N3O2/c1-5-16(4)14(20)13(15(21)17-16)11(3)18-19-12-8-6-10(2)7-9-12/h6-9,19-20H,5H2,1-4H3,(H,17,21)
InChIKeyDBCUGYMTQAYULR-UHFFFAOYSA-N
XLogP2.89
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
CID 163432197
(3Z,4Z)-3-hydroxyimino-4-[(4-methylphenyl)hydrazinylidene]pentan-2-one
CID 137278520
methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate
CID 88827249
N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine
CID 73442935
ethyl 2,3-bis[(4-methylphenyl)hydrazinylidene]propanoate
CID 71428518
N-[bis(4-methylphenyl)methylideneamino]-4-methylaniline
CID 59951194
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587
5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826589
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
(2E)-2-[(4-fluorophenyl)hydrazinylidene]propanoic acid
CID 156507863
N-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 41083016
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one?
The IUPAC name of 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one (CID 163655247) is 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one?
The canonical SMILES for 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one is CCC1(C)NC(=O)C(C(C)=NNc2ccc(C)cc2)=C1O.
What is the InChIKey of 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one?
The InChIKey is DBCUGYMTQAYULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-16(4)14(20)13(15(21)17-16)11(3)18-19-12-8-6-10(2)7-9-12/h6-9,19-20H,5H2,1-4H3,(H,17,21).
What are the key properties of 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one?
5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one is sourced from PubChem (CID 163655247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).