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

C17H18N4O4 — CID 5342306

IUPAC2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1ccc(NCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O4/c1-2-25-16-8-6-14(7-9-16)18-12-17(22)20-19-11-13-4-3-5-15(10-13)21(23)24/h3-11,18H,2,12H2,1H3,(H,20,22)/b19-11+
InChIKeyQEKOQLLIDDVZHB-YBFXNURJSA-N
MW342.36 g/mol
LogP2.56
Rot. Bonds8

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

2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 5342306) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID5342306
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1ccc(NCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O4/c1-2-25-16-8-6-14(7-9-16)18-12-17(22)20-19-11-13-4-3-5-15(10-13)21(23)24/h3-11,18H,2,12H2,1H3,(H,20,22)/b19-11+
InChIKeyQEKOQLLIDDVZHB-YBFXNURJSA-N
XLogP2.56
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 5342306) is 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is CCOc1ccc(NCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is QEKOQLLIDDVZHB-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-25-16-8-6-14(7-9-16)18-12-17(22)20-19-11-13-4-3-5-15(10-13)21(23)24/h3-11,18H,2,12H2,1H3,(H,20,22)/b19-11+.
What are the key properties of 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 342.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5342306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).