N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide

C20H22N4O6 — CID 135813860

IUPACN-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
SMILESCCc1cccc(CC)c1NC(=O)C(=O)N/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-4-13-7-6-8-14(5-2)17(13)22-19(26)20(27)23-21-11-12-9-15(24(28)29)18(25)16(10-12)30-3/h6-11,25H,4-5H2,1-3H3,(H,22,26)(H,23,27)/b21-11-
InChIKeyQEJVDVDDMXCWLR-NHDPSOOVSA-N
MW414.42 g/mol
LogP2.52
Rot. Bonds7

About N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide

N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide (PubChem CID 135813860) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
PubChem CID135813860
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC NameN-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
SMILESCCc1cccc(CC)c1NC(=O)C(=O)N/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-4-13-7-6-8-14(5-2)17(13)22-19(26)20(27)23-21-11-12-9-15(24(28)29)18(25)16(10-12)30-3/h6-11,25H,4-5H2,1-3H3,(H,22,26)(H,23,27)/b21-11-
InChIKeyQEJVDVDDMXCWLR-NHDPSOOVSA-N
XLogP2.52
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N-(3,4-dimethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813828
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 135813872
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
N-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methoxyanilino)acetamide
CID 135725870

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide?
The IUPAC name of N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide (CID 135813860) is N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide is CCc1cccc(CC)c1NC(=O)C(=O)N/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide?
The InChIKey is QEJVDVDDMXCWLR-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-4-13-7-6-8-14(5-2)17(13)22-19(26)20(27)23-21-11-12-9-15(24(28)29)18(25)16(10-12)30-3/h6-11,25H,4-5H2,1-3H3,(H,22,26)(H,23,27)/b21-11-.
What are the key properties of N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide?
N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide has a molecular weight of 414.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide is sourced from PubChem (CID 135813860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).