N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C19H21N3O5 — CID 3575093

IUPACN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H21N3O5/c1-12(2)15-6-4-13(3)8-18(15)27-11-19(24)21-20-10-14-5-7-17(23)16(9-14)22(25)26/h4-10,12,23H,11H2,1-3H3,(H,21,24)
InChIKeyCLGXFSJQQLUWHP-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.26
Rot. Bonds7

About N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 3575093) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID3575093
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H21N3O5/c1-12(2)15-6-4-13(3)8-18(15)27-11-19(24)21-20-10-14-5-7-17(23)16(9-14)22(25)26/h4-10,12,23H,11H2,1-3H3,(H,21,24)
InChIKeyCLGXFSJQQLUWHP-UHFFFAOYSA-N
XLogP3.26
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 8519000
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135604043
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5446423
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898722
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135533086
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
N-[(4-ethylphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5189524
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5410642
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1245876
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
N-[(3-chlorophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 690156
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 3575093) is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is CLGXFSJQQLUWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12(2)15-6-4-13(3)8-18(15)27-11-19(24)21-20-10-14-5-7-17(23)16(9-14)22(25)26/h4-10,12,23H,11H2,1-3H3,(H,21,24).
What are the key properties of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 371.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 3575093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).