1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one

C29H43N3O3 — CID 136502344

IUPAC1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one
SMILESCCCC(=O)N1CC(O)=C(/C(CCCCc2ccccc2)=N/C2CC(C)(C)N(C)C(C)(C)C2)C1=O
InChIInChI=1S/C29H43N3O3/c1-7-13-25(34)32-20-24(33)26(27(32)35)23(17-12-11-16-21-14-9-8-10-15-21)30-22-18-28(2,3)31(6)29(4,5)19-22/h8-10,14-15,22,33H,7,11-13,16-20H2,1-6H3/b30-23+
InChIKeyFXUOVZQPYPWYKG-JJKYIXSRSA-N
MW481.68 g/mol
LogP5.47
Rot. Bonds9

About 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one

1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one (PubChem CID 136502344) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one
PubChem CID136502344
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Name1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one
SMILESCCCC(=O)N1CC(O)=C(/C(CCCCc2ccccc2)=N/C2CC(C)(C)N(C)C(C)(C)C2)C1=O
InChIInChI=1S/C29H43N3O3/c1-7-13-25(34)32-20-24(33)26(27(32)35)23(17-12-11-16-21-14-9-8-10-15-21)30-22-18-28(2,3)31(6)29(4,5)19-22/h8-10,14-15,22,33H,7,11-13,16-20H2,1-6H3/b30-23+
InChIKeyFXUOVZQPYPWYKG-JJKYIXSRSA-N
XLogP5.47
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one?
The IUPAC name of 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one (CID 136502344) is 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one is CCCC(=O)N1CC(O)=C(/C(CCCCc2ccccc2)=N/C2CC(C)(C)N(C)C(C)(C)C2)C1=O.
What is the InChIKey of 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one?
The InChIKey is FXUOVZQPYPWYKG-JJKYIXSRSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-7-13-25(34)32-20-24(33)26(27(32)35)23(17-12-11-16-21-14-9-8-10-15-21)30-22-18-28(2,3)31(6)29(4,5)19-22/h8-10,14-15,22,33H,7,11-13,16-20H2,1-6H3/b30-23+.
What are the key properties of 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one?
1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one has a molecular weight of 481.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-3-hydroxy-4-[N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-C-(4-phenylbutyl)carbonimidoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 136502344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).