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

C19H21N3O6 — CID 3854518

IUPAC2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)COc2cc(C)ccc2C)c1O
InChIInChI=1S/C19H21N3O6/c1-4-27-17-9-15(22(25)26)8-14(19(17)24)10-20-21-18(23)11-28-16-7-12(2)5-6-13(16)3/h5-10,24H,4,11H2,1-3H3,(H,21,23)
InChIKeyMSTJVCYNFDZACA-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.85
Rot. Bonds8

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

2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 3854518) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID3854518
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)COc2cc(C)ccc2C)c1O
InChIInChI=1S/C19H21N3O6/c1-4-27-17-9-15(22(25)26)8-14(19(17)24)10-20-21-18(23)11-28-16-7-12(2)5-6-13(16)3/h5-10,24H,4,11H2,1-3H3,(H,21,23)
InChIKeyMSTJVCYNFDZACA-UHFFFAOYSA-N
XLogP2.85
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135604043
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136689283
2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135879015
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 9315979
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 3854518) is 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)COc2cc(C)ccc2C)c1O.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is MSTJVCYNFDZACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-4-27-17-9-15(22(25)26)8-14(19(17)24)10-20-21-18(23)11-28-16-7-12(2)5-6-13(16)3/h5-10,24H,4,11H2,1-3H3,(H,21,23).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 387.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3854518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).