N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide

C22H19N3O5 — CID 5335285

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5/c26-22(24-23-14-18-7-4-8-19(13-18)25(27)28)16-30-21-11-9-20(10-12-21)29-15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,24,26)/b23-14+
InChIKeyDRYQCIJRGYWMNM-OEAKJJBVSA-N
MW405.41 g/mol
LogP3.70
Rot. Bonds9

About N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide

N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide (PubChem CID 5335285) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
PubChem CID5335285
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5/c26-22(24-23-14-18-7-4-8-19(13-18)25(27)28)16-30-21-11-9-20(10-12-21)29-15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,24,26)/b23-14+
InChIKeyDRYQCIJRGYWMNM-OEAKJJBVSA-N
XLogP3.70
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide (CID 5335285) is N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide is O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The InChIKey is DRYQCIJRGYWMNM-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-22(24-23-14-18-7-4-8-19(13-18)25(27)28)16-30-21-11-9-20(10-12-21)29-15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide has a molecular weight of 405.41 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide is sourced from PubChem (CID 5335285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).