1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide

C22H20N4O6 — CID 136874484

IUPAC1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H20N4O6/c1-2-32-19-12-16(11-18(20(19)27)26(30)31)13-23-24-21(28)17-9-6-10-25(22(17)29)14-15-7-4-3-5-8-15/h3-13,27H,2,14H2,1H3,(H,24,28)/b23-13-
InChIKeyPDUMOOGVXQKHIB-QRVIBDJDSA-N
MW436.42 g/mol
LogP2.67
Rot. Bonds8

About 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide

1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide (PubChem CID 136874484) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide
PubChem CID136874484
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H20N4O6/c1-2-32-19-12-16(11-18(20(19)27)26(30)31)13-23-24-21(28)17-9-6-10-25(22(17)29)14-15-7-4-3-5-8-15/h3-13,27H,2,14H2,1H3,(H,24,28)/b23-13-
InChIKeyPDUMOOGVXQKHIB-QRVIBDJDSA-N
XLogP2.67
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 136874460
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 136874370
1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874487
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711
1-benzyl-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523889
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
2-ethoxy-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 135783746
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110523988

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide (CID 136874484) is 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide is CCOc1cc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
The InChIKey is PDUMOOGVXQKHIB-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-2-32-19-12-16(11-18(20(19)27)26(30)31)13-23-24-21(28)17-9-6-10-25(22(17)29)14-15-7-4-3-5-8-15/h3-13,27H,2,14H2,1H3,(H,24,28)/b23-13-.
What are the key properties of 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide?
1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 136874484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).