1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide

C22H20BrN3O3 — CID 110523889

IUPAC1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc1Br
InChIInChI=1S/C22H20BrN3O3/c1-2-29-20-11-10-17(13-19(20)23)14-24-25-21(27)18-9-6-12-26(22(18)28)15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,25,27)/b24-14-
InChIKeyLWAUORYSLLUXHF-OYKKKHCWSA-N
MW454.32 g/mol
LogP3.82
Rot. Bonds7

About 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide

1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide (PubChem CID 110523889) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
PubChem CID110523889
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc1Br
InChIInChI=1S/C22H20BrN3O3/c1-2-29-20-11-10-17(13-19(20)23)14-24-25-21(27)18-9-6-12-26(22(18)28)15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,25,27)/b24-14-
InChIKeyLWAUORYSLLUXHF-OYKKKHCWSA-N
XLogP3.82
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874487
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524027
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110523988
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657755
1-[(2-chlorophenyl)methyl]-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524367
1-benzyl-N-[(Z)-(4-ethylphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523905
1-benzyl-N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523865
1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874484
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-1-ethyl-2-oxopyridine-3-carboxamide
CID 110523233
1-[(3-chlorophenyl)methyl]-N-[(Z)-(3-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524328
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523547
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523456

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide (CID 110523889) is 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide is CCOc1ccc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc1Br.
What is the InChIKey of 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
The InChIKey is LWAUORYSLLUXHF-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-2-29-20-11-10-17(13-19(20)23)14-24-25-21(27)18-9-6-12-26(22(18)28)15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,25,27)/b24-14-.
What are the key properties of 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide has a molecular weight of 454.32 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 110523889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).