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

C17H17N3O4 — CID 966519

IUPAC2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-12-7-13(2)9-15(8-12)24-11-17(21)19-18-10-14-5-3-4-6-16(14)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyLPGUHOZGWOJXOZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.74
Rot. Bonds6

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

2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 966519) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
PubChem CID966519
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-12-7-13(2)9-15(8-12)24-11-17(21)19-18-10-14-5-3-4-6-16(14)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyLPGUHOZGWOJXOZ-UHFFFAOYSA-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-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(3-chlorophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 7039264
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6921972
2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
2-(2-ethylphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 19182341
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135938810
2-(2-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 958366
2-[2-[(E)-[[2-(3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6910990
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide (CID 966519) is 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide is Cc1cc(C)cc(OCC(=O)NN=Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LPGUHOZGWOJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-7-13(2)9-15(8-12)24-11-17(21)19-18-10-14-5-3-4-6-16(14)20(22)23/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[(2-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-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 966519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).