N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

C19H21N3O6 — CID 135531700

IUPACN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6/c1-11-5-6-12(2)18(13(11)3)28-10-16(24)21-20-9-14-7-8-15(23)19(27-4)17(14)22(25)26/h5-9,23H,10H2,1-4H3,(H,21,24)/b20-9+
InChIKeyWKAQVMBMTNHOIW-AWQFTUOYSA-N
MW387.39 g/mol
LogP2.76
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 135531700) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID135531700
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6/c1-11-5-6-12(2)18(13(11)3)28-10-16(24)21-20-9-14-7-8-15(23)19(27-4)17(14)22(25)26/h5-9,23H,10H2,1-4H3,(H,21,24)/b20-9+
InChIKeyWKAQVMBMTNHOIW-AWQFTUOYSA-N
XLogP2.76
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,3-dimethylphenoxy)-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 5453775
N'-{2-hydroxy-3-nitro-5-methoxybenzylidene}-2-(3-methylphenoxy)acetohydrazide
CID 135531575
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]prop-2-enamide
CID 136242673
N'-(2-Hydroxy-3-methoxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 135490388
N'-(3-Ethoxy-4-hydroxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 135560382
N'-(3-Ethoxy-4-hydroxybenzylidene)-2-(2-nitrophenoxy)acetohydrazide
CID 135643334
N-[(E)-(4-hydroxy-3-methoxy-2-nitro-phenyl)methyleneamino]-2-(3-methylphenoxy)acetamide
CID 135504248
2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136240120
4-{(1E)-2-[2-(2,3,6-trimethylphenoxy)acetylamino]-2-azavinyl}-2-methoxy-3-nitr ophenyl acetate
CID 9593102
2-(2,3-dimethylphenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135536342
2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1216073
N'-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-2-(2,4,6-tribromophenoxy)acetohydrazide
CID 135419900

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (CID 135531700) is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is COc1c(O)ccc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is WKAQVMBMTNHOIW-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-11-5-6-12(2)18(13(11)3)28-10-16(24)21-20-9-14-7-8-15(23)19(27-4)17(14)22(25)26/h5-9,23H,10H2,1-4H3,(H,21,24)/b20-9+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 387.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 135531700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).