1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide

C27H31N3O2 — CID 110524614

IUPAC1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCC(C)c1ccc(/C=N\NC(=O)c2cccn(Cc3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C27H31N3O2/c1-19(2)22-12-8-20(9-13-22)17-28-29-25(31)24-7-6-16-30(26(24)32)18-21-10-14-23(15-11-21)27(3,4)5/h6-17,19H,18H2,1-5H3,(H,29,31)/b28-17-
InChIKeyHVFDNNDNMAZNLO-QRQIAZFYSA-N
MW429.56 g/mol
LogP5.08
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide

1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 110524614) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID110524614
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCC(C)c1ccc(/C=N\NC(=O)c2cccn(Cc3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C27H31N3O2/c1-19(2)22-12-8-20(9-13-22)17-28-29-25(31)24-7-6-16-30(26(24)32)18-21-10-14-23(15-11-21)27(3,4)5/h6-17,19H,18H2,1-5H3,(H,29,31)/b28-17-
InChIKeyHVFDNNDNMAZNLO-QRQIAZFYSA-N
XLogP5.08
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 110524073
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-[(2-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524425
1-[(4-tert-butylphenyl)methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874589
1-[(4-tert-butylphenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524608
1-benzyl-N-[(Z)-(4-ethylphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523905
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 136874491
1-[(3-chlorophenyl)methyl]-N-[(Z)-(4-ethylphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524300
1-[(4-methoxyphenyl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524545
N-[(Z)-(3-chlorophenyl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524095
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110523990
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524555
1-benzyl-N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523896

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide (CID 110524614) is 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide is CC(C)c1ccc(/C=N\NC(=O)c2cccn(Cc3ccc(C(C)(C)C)cc3)c2=O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is HVFDNNDNMAZNLO-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19(2)22-12-8-20(9-13-22)17-28-29-25(31)24-7-6-16-30(26(24)32)18-21-10-14-23(15-11-21)27(3,4)5/h6-17,19H,18H2,1-5H3,(H,29,31)/b28-17-.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide?
1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-2-oxo-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 110524614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).