4-(diethylamino)-3-nitro-N-phenylbenzamide

C17H19N3O3 — CID 2945792

IUPAC4-(diethylamino)-3-nitro-N-phenylbenzamide
SMILESCCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3/c1-3-19(4-2)15-11-10-13(12-16(15)20(22)23)17(21)18-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,18,21)
InChIKeyAUPYAOOYKRDXPQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.69
Rot. Bonds6

About 4-(diethylamino)-3-nitro-N-phenylbenzamide

4-(diethylamino)-3-nitro-N-phenylbenzamide (PubChem CID 2945792) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(diethylamino)-3-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name4-(diethylamino)-3-nitro-N-phenylbenzamide
PubChem CID2945792
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(diethylamino)-3-nitro-N-phenylbenzamide
SMILESCCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3/c1-3-19(4-2)15-11-10-13(12-16(15)20(22)23)17(21)18-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,18,21)
InChIKeyAUPYAOOYKRDXPQ-UHFFFAOYSA-N
XLogP3.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(diethylamino)-3-nitro-N-phenylbenzamide?
The IUPAC name of 4-(diethylamino)-3-nitro-N-phenylbenzamide (CID 2945792) is 4-(diethylamino)-3-nitro-N-phenylbenzamide.
What is the SMILES notation for 4-(diethylamino)-3-nitro-N-phenylbenzamide?
The canonical SMILES for 4-(diethylamino)-3-nitro-N-phenylbenzamide is CCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(diethylamino)-3-nitro-N-phenylbenzamide?
The InChIKey is AUPYAOOYKRDXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-19(4-2)15-11-10-13(12-16(15)20(22)23)17(21)18-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,18,21).
What are the key properties of 4-(diethylamino)-3-nitro-N-phenylbenzamide?
4-(diethylamino)-3-nitro-N-phenylbenzamide has a molecular weight of 313.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-3-nitro-N-phenylbenzamide is sourced from PubChem (CID 2945792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).