5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C20H23N3O2 — CID 135653541

IUPAC5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(/C=N/c2ccc(C(C)(C)C)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C20H23N3O2/c1-6-23-18(24)16(11-21)13(2)17(19(23)25)12-22-15-9-7-14(8-10-15)20(3,4)5/h7-10,12,25H,6H2,1-5H3/b22-12+
InChIKeyOUEGTCBLKSDCFG-WSDLNYQXSA-N
MW337.42 g/mol
LogP3.80
Rot. Bonds3

About 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135653541) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135653541
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(/C=N/c2ccc(C(C)(C)C)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C20H23N3O2/c1-6-23-18(24)16(11-21)13(2)17(19(23)25)12-22-15-9-7-14(8-10-15)20(3,4)5/h7-10,12,25H,6H2,1-5H3/b22-12+
InChIKeyOUEGTCBLKSDCFG-WSDLNYQXSA-N
XLogP3.80
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
N-[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]acetamide
CID 135653138
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[(4-propan-2-ylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135649303
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135668980

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135653541) is 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(O)c(/C=N/c2ccc(C(C)(C)C)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is OUEGTCBLKSDCFG-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-6-23-18(24)16(11-21)13(2)17(19(23)25)12-22-15-9-7-14(8-10-15)20(3,4)5/h7-10,12,25H,6H2,1-5H3/b22-12+.
What are the key properties of 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135653541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).