N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide

C18H17N3O4 — CID 4925773

IUPACN-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NN=C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17N3O4/c1-3-12-25-17-10-6-15(7-11-17)18(22)20-19-13(2)14-4-8-16(9-5-14)21(23)24/h3-11H,1,12H2,2H3,(H,20,22)
InChIKeyKJFCEAFSFKKKGV-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.31
Rot. Bonds7

About N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide

N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 4925773) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
PubChem CID4925773
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NN=C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17N3O4/c1-3-12-25-17-10-6-15(7-11-17)18(22)20-19-13(2)14-4-8-16(9-5-14)21(23)24/h3-11H,1,12H2,2H3,(H,20,22)
InChIKeyKJFCEAFSFKKKGV-UHFFFAOYSA-N
XLogP3.31
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405
N-[1-(4-methoxyphenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925777
N-[1-(4-hydroxyphenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925771
N-[1-(4-aminophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925774
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
2-(4-tert-butylphenoxy)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6368206
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide (CID 4925773) is N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NN=C(C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide?
The InChIKey is KJFCEAFSFKKKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-12-25-17-10-6-15(7-11-17)18(22)20-19-13(2)14-4-8-16(9-5-14)21(23)24/h3-11H,1,12H2,2H3,(H,20,22).
What are the key properties of N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide?
N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide has a molecular weight of 339.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 4925773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).