1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one

C21H28N2O3 — CID 135924311

IUPAC1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one
SMILESCCCC/N=C(\c1ccc(=O)n(CCCC)c1)c1ccc(OC)cc1O
InChIInChI=1S/C21H28N2O3/c1-4-6-12-22-21(18-10-9-17(26-3)14-19(18)24)16-8-11-20(25)23(15-16)13-7-5-2/h8-11,14-15,24H,4-7,12-13H2,1-3H3/b22-21+
InChIKeyJSSFZMLFRSVKTN-QURGRASLSA-N
MW356.47 g/mol
LogP4.00
Rot. Bonds9

About 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one

1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one (PubChem CID 135924311) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one.

Molecular Properties

Compound Name1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one
PubChem CID135924311
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one
SMILESCCCC/N=C(\c1ccc(=O)n(CCCC)c1)c1ccc(OC)cc1O
InChIInChI=1S/C21H28N2O3/c1-4-6-12-22-21(18-10-9-17(26-3)14-19(18)24)16-8-11-20(25)23(15-16)13-7-5-2/h8-11,14-15,24H,4-7,12-13H2,1-3H3/b22-21+
InChIKeyJSSFZMLFRSVKTN-QURGRASLSA-N
XLogP4.00
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.00
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-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one?
The IUPAC name of 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one (CID 135924311) is 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one.
What is the SMILES notation for 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one?
The canonical SMILES for 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one is CCCC/N=C(\c1ccc(=O)n(CCCC)c1)c1ccc(OC)cc1O.
What is the InChIKey of 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one?
The InChIKey is JSSFZMLFRSVKTN-QURGRASLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-6-12-22-21(18-10-9-17(26-3)14-19(18)24)16-8-11-20(25)23(15-16)13-7-5-2/h8-11,14-15,24H,4-7,12-13H2,1-3H3/b22-21+.
What are the key properties of 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one?
1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one has a molecular weight of 356.47 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[N-butyl-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]pyridin-2-one is sourced from PubChem (CID 135924311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).