4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide

C17H18N4O3 — CID 6939051

IUPAC4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O3/c1-12(14-5-4-6-16(11-14)21(23)24)18-19-17(22)13-7-9-15(10-8-13)20(2)3/h4-11H,1-3H3,(H,19,22)/b18-12+
InChIKeyWJGZWDKZUASGMF-LDADJPATSA-N
MW326.36 g/mol
LogP2.81
Rot. Bonds5

About 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide

4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide (PubChem CID 6939051) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
PubChem CID6939051
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O3/c1-12(14-5-4-6-16(11-14)21(23)24)18-19-17(22)13-7-9-15(10-8-13)20(2)3/h4-11H,1-3H3,(H,19,22)/b18-12+
InChIKeyWJGZWDKZUASGMF-LDADJPATSA-N
XLogP2.81
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide (CID 6939051) is 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
The InChIKey is WJGZWDKZUASGMF-LDADJPATSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12(14-5-4-6-16(11-14)21(23)24)18-19-17(22)13-7-9-15(10-8-13)20(2)3/h4-11H,1-3H3,(H,19,22)/b18-12+.
What are the key properties of 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide has a molecular weight of 326.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 6939051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).