3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide

C18H17N5O6 — CID 4189831

IUPAC3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide
SMILESCC(CC(=O)Nc1ccccc1)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O6/c1-12(9-17(24)19-14-5-3-2-4-6-14)20-21-18(25)10-13-7-8-15(22(26)27)11-16(13)23(28)29/h2-8,11H,9-10H2,1H3,(H,19,24)(H,21,25)
InChIKeyODHDXVJNXYDIKY-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.57
Rot. Bonds8

About 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide

3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide (PubChem CID 4189831) has the molecular formula C18H17N5O6 and a molecular weight of 399.36 g/mol. Its IUPAC name is 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide.

Molecular Properties

Compound Name3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide
PubChem CID4189831
Molecular FormulaC18H17N5O6
Molecular Weight399.36 g/mol
Exact Mass399.12
IUPAC Name3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide
SMILESCC(CC(=O)Nc1ccccc1)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O6/c1-12(9-17(24)19-14-5-3-2-4-6-14)20-21-18(25)10-13-7-8-15(22(26)27)11-16(13)23(28)29/h2-8,11H,9-10H2,1H3,(H,19,24)(H,21,25)
InChIKeyODHDXVJNXYDIKY-UHFFFAOYSA-N
XLogP2.57
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(2-phenylphenyl)butanamide
CID 171980690
3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide
CID 5202497
(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
CID 46501466
(3Z)-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(furan-2-ylmethyl)butanamide
CID 98156361
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
CID 6229292
2-(2,4-dinitrophenyl)-N-[(E)-1-phenylpentylideneamino]acetamide
CID 6039314
(3Z)-3-[(2-methoxyacetyl)hydrazinylidene]-N-(3-nitrophenyl)butanamide
CID 6167457
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(2,4-dinitrophenyl)acetamide
CID 6053942
2-(2,4-dinitrophenyl)-N-pyridin-3-ylacetamide
CID 4631764
2-(2,4-dinitrophenyl)-N-(4-methoxyphenyl)acetamide
CID 4629043
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide?
The IUPAC name of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide (CID 4189831) is 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide.
What is the SMILES notation for 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide?
The canonical SMILES for 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide is CC(CC(=O)Nc1ccccc1)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide?
The InChIKey is ODHDXVJNXYDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6/c1-12(9-17(24)19-14-5-3-2-4-6-14)20-21-18(25)10-13-7-8-15(22(26)27)11-16(13)23(28)29/h2-8,11H,9-10H2,1H3,(H,19,24)(H,21,25).
What are the key properties of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide?
3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide has a molecular weight of 399.36 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide is sourced from PubChem (CID 4189831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).