4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one

C17H22N2O2 — CID 136502338

IUPAC4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCCCCCC/N=C(/C1=C(O)CNC1=O)c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-3-4-8-11-18-16(13-9-6-5-7-10-13)15-14(20)12-19-17(15)21/h5-7,9-10,20H,2-4,8,11-12H2,1H3,(H,19,21)/b18-16+
InChIKeyWENFRIRHMKHKEA-FBMGVBCBSA-N
MW286.38 g/mol
LogP3.00
Rot. Bonds7

About 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one

4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 136502338) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID136502338
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCCCCCC/N=C(/C1=C(O)CNC1=O)c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-3-4-8-11-18-16(13-9-6-5-7-10-13)15-14(20)12-19-17(15)21/h5-7,9-10,20H,2-4,8,11-12H2,1H3,(H,19,21)/b18-16+
InChIKeyWENFRIRHMKHKEA-FBMGVBCBSA-N
XLogP3.00
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(N-cyclohexyl-C-naphthalen-1-ylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one
CID 136502339
1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one
CID 136502344
(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 136502350
(3E)-3-[(benzylamino)methylidene]pyrrolidine-2,4-dione
CID 135401618
(3Z)-3-{[(1-Phenylethyl)amino]methylidene}pyrrolidine-2,4-dione
CID 135423544
4-Hydroxy-3phenyl-1h-pyrrol2(5h)-one
CID 54707125
(Z)-2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N,3-dimethylpent-2-enamide
CID 123544930
2-Ethyl-3-hydroxy-4-phenyl-1,2-dihydropyrrol-5-one
CID 102129854
4-[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 136711553
4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 136711554
4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 136711555
3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one
CID 136711564

Frequently Asked Questions

What is the IUPAC name of 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one (CID 136502338) is 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one is CCCCCC/N=C(/C1=C(O)CNC1=O)c1ccccc1.
What is the InChIKey of 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is WENFRIRHMKHKEA-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-3-4-8-11-18-16(13-9-6-5-7-10-13)15-14(20)12-19-17(15)21/h5-7,9-10,20H,2-4,8,11-12H2,1H3,(H,19,21)/b18-16+.
What are the key properties of 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 286.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-hexyl-C-phenylcarbonimidoyl)-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 136502338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).