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

C17H17N3O4 — CID 6898857

IUPAC2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-12-6-7-13(2)16(8-12)24-11-17(21)19-18-10-14-4-3-5-15(9-14)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+
InChIKeyVZMGAJXKPVBQQI-VCHYOVAHSA-N
MW327.34 g/mol
LogP2.74
Rot. Bonds6

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

2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 6898857) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID6898857
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-12-6-7-13(2)16(8-12)24-11-17(21)19-18-10-14-4-3-5-15(9-14)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+
InChIKeyVZMGAJXKPVBQQI-VCHYOVAHSA-N
XLogP2.74
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
2-(2,5-dimethylphenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6911005
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19207826
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6898631
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
2-(4-iodophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 5334791
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19189609

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 6898857) is 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(C)c(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is VZMGAJXKPVBQQI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-6-7-13(2)16(8-12)24-11-17(21)19-18-10-14-4-3-5-15(9-14)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+.
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 327.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6898857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).