2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C18H19N3O6 — CID 3899289

IUPAC2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)COc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H19N3O6/c1-11-4-12(2)6-14(5-11)27-10-17(22)20-19-9-13-7-15(21(24)25)18(23)16(8-13)26-3/h4-9,23H,10H2,1-3H3,(H,20,22)
InChIKeyGMOKUECLYQEZRR-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.45
Rot. Bonds7

About 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 3899289) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID3899289
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)COc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H19N3O6/c1-11-4-12(2)6-14(5-11)27-10-17(22)20-19-9-13-7-15(21(24)25)18(23)16(8-13)26-3/h4-9,23H,10H2,1-3H3,(H,20,22)
InChIKeyGMOKUECLYQEZRR-UHFFFAOYSA-N
XLogP2.45
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.45
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

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135879015
2-(2-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135726553
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135804971
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methoxyanilino)acetamide
CID 135725870
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6898631

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 3899289) is 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)COc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is GMOKUECLYQEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-11-4-12(2)6-14(5-11)27-10-17(22)20-19-9-13-7-15(21(24)25)18(23)16(8-13)26-3/h4-9,23H,10H2,1-3H3,(H,20,22).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 373.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).