3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide

C20H21N5O6 — CID 5202497

IUPAC3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide
SMILESCC(CC(=O)NC(C)c1ccccc1)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O6/c1-13(10-19(26)21-14(2)15-6-4-3-5-7-15)22-23-20(27)11-16-8-9-17(24(28)29)12-18(16)25(30)31/h3-9,12,14H,10-11H2,1-2H3,(H,21,26)(H,23,27)
InChIKeySGCIGTVAHMFCTB-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.81
Rot. Bonds9

About 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide

3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide (PubChem CID 5202497) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide
PubChem CID5202497
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide
SMILESCC(CC(=O)NC(C)c1ccccc1)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O6/c1-13(10-19(26)21-14(2)15-6-4-3-5-7-15)22-23-20(27)11-16-8-9-17(24(28)29)12-18(16)25(30)31/h3-9,12,14H,10-11H2,1-2H3,(H,21,26)(H,23,27)
InChIKeySGCIGTVAHMFCTB-UHFFFAOYSA-N
XLogP2.81
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.81
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'}

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Related Compounds

3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-phenylbutanamide
CID 4189831
(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
CID 46501466
(3E)-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(2-phenylphenyl)butanamide
CID 171980690
(3E)-N-(1-phenylethyl)-3-(propanoylhydrazinylidene)butanamide
CID 11835798
(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
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
(3Z)-N-[(1S)-1-phenylethyl]-3-[(2-thiophen-2-ylacetyl)hydrazinylidene]butanamide
CID 7269525
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(2,4-dinitrophenyl)acetamide
CID 6053942
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide?
The IUPAC name of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide (CID 5202497) is 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide?
The canonical SMILES for 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide is CC(CC(=O)NC(C)c1ccccc1)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide?
The InChIKey is SGCIGTVAHMFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-13(10-19(26)21-14(2)15-6-4-3-5-7-15)22-23-20(27)11-16-8-9-17(24(28)29)12-18(16)25(30)31/h3-9,12,14H,10-11H2,1-2H3,(H,21,26)(H,23,27).
What are the key properties of 3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide?
3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide has a molecular weight of 427.42 g/mol, XLogP of 2.81, 9 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-(1-phenylethyl)butanamide is sourced from PubChem (CID 5202497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).