N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C17H17N3O6 — CID 135643334

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C17H17N3O6/c1-2-25-16-9-12(7-8-14(16)21)10-18-19-17(22)11-26-15-6-4-3-5-13(15)20(23)24/h3-10,21H,2,11H2,1H3,(H,19,22)/b18-10+
InChIKeyIPMUZUIAFNMIPQ-VCHYOVAHSA-N
MW359.34 g/mol
LogP2.23
Rot. Bonds8

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 135643334) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID135643334
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C17H17N3O6/c1-2-25-16-9-12(7-8-14(16)21)10-18-19-17(22)11-26-15-6-4-3-5-13(15)20(23)24/h3-10,21H,2,11H2,1H3,(H,19,22)/b18-10+
InChIKeyIPMUZUIAFNMIPQ-VCHYOVAHSA-N
XLogP2.23
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 135643334) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide is CCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is IPMUZUIAFNMIPQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-2-25-16-9-12(7-8-14(16)21)10-18-19-17(22)11-26-15-6-4-3-5-13(15)20(23)24/h3-10,21H,2,11H2,1H3,(H,19,22)/b18-10+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 359.34 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 135643334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).