[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate

C18H19N3O4 — CID 110523760

IUPAC[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)c2cccn(C(C)C)c2=O)cc1
InChIInChI=1S/C18H19N3O4/c1-12(2)21-10-4-5-16(18(21)24)17(23)20-19-11-14-6-8-15(9-7-14)25-13(3)22/h4-12H,1-3H3,(H,20,23)/b19-11-
InChIKeyRRGQNQAABBFFTL-ODLFYWEKSA-N
MW341.37 g/mol
LogP2.12
Rot. Bonds5

About [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 110523760) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID110523760
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)c2cccn(C(C)C)c2=O)cc1
InChIInChI=1S/C18H19N3O4/c1-12(2)21-10-4-5-16(18(21)24)17(23)20-19-11-14-6-8-15(9-7-14)25-13(3)22/h4-12H,1-3H3,(H,20,23)/b19-11-
InChIKeyRRGQNQAABBFFTL-ODLFYWEKSA-N
XLogP2.12
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523641
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 136874449
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523689
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523827
[4-[(Z)-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]hydrazinylidene]methyl]phenyl] acetate
CID 110523171
N-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523735
2-oxo-1-propan-2-yl-N-[(Z)-(2-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 110523793
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523727
1-ethyl-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523250
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523657
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523654
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523722

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate (CID 110523760) is [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)c2cccn(C(C)C)c2=O)cc1.
What is the InChIKey of [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is RRGQNQAABBFFTL-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(2)21-10-4-5-16(18(21)24)17(23)20-19-11-14-6-8-15(9-7-14)25-13(3)22/h4-12H,1-3H3,(H,20,23)/b19-11-.
What are the key properties of [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 341.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 110523760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).