(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide

C16H21N5O6 — CID 46501466

IUPAC(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
SMILESC/C(CC(=O)NC(C)(C)C)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O6/c1-10(7-14(22)17-16(2,3)4)18-19-15(23)8-11-5-6-12(20(24)25)9-13(11)21(26)27/h5-6,9H,7-8H2,1-4H3,(H,17,22)(H,19,23)/b18-10+
InChIKeyDWXBXLFKUNCPCO-VCHYOVAHSA-N
MW379.37 g/mol
LogP1.84
Rot. Bonds7

About (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide

(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide (PubChem CID 46501466) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide.

Molecular Properties

Compound Name(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
PubChem CID46501466
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
SMILESC/C(CC(=O)NC(C)(C)C)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O6/c1-10(7-14(22)17-16(2,3)4)18-19-15(23)8-11-5-6-12(20(24)25)9-13(11)21(26)27/h5-6,9H,7-8H2,1-4H3,(H,17,22)(H,19,23)/b18-10+
InChIKeyDWXBXLFKUNCPCO-VCHYOVAHSA-N
XLogP1.84
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.84
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
3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(1-phenylethyl)butanamide
CID 5202497
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
CID 6229292
(3Z)-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(furan-2-ylmethyl)butanamide
CID 98156361
(3E)-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(2-phenylphenyl)butanamide
CID 171980690
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(2,4-dinitrophenyl)acetamide
CID 6053942
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
2-(2,4-dinitrophenyl)-N-[(E)-1-phenylpentylideneamino]acetamide
CID 6039314
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
2-(2,4-dinitrophenyl)-N-(4-methoxyphenyl)acetamide
CID 4629043

Frequently Asked Questions

What is the IUPAC name of (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide?
The IUPAC name of (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide (CID 46501466) is (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide.
What is the SMILES notation for (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide?
The canonical SMILES for (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide is C/C(CC(=O)NC(C)(C)C)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide?
The InChIKey is DWXBXLFKUNCPCO-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-10(7-14(22)17-16(2,3)4)18-19-15(23)8-11-5-6-12(20(24)25)9-13(11)21(26)27/h5-6,9H,7-8H2,1-4H3,(H,17,22)(H,19,23)/b18-10+.
What are the key properties of (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide?
(3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide has a molecular weight of 379.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-tert-butyl-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide is sourced from PubChem (CID 46501466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).