N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide

C21H30N4O8 — CID 122417373

IUPACN-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide
SMILESCC(CC=O)(CC=O)COCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O8/c1-21(8-12-26,9-13-27)16-33-15-20(28)23-11-5-3-2-4-10-22-18-7-6-17(24(29)30)14-19(18)25(31)32/h6-7,12-14,22H,2-5,8-11,15-16H2,1H3,(H,23,28)
InChIKeyLLLZBPBQXCYBAX-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.79
Rot. Bonds18

About N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide

N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide (PubChem CID 122417373) has the molecular formula C21H30N4O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide.

Molecular Properties

Compound NameN-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide
PubChem CID122417373
Molecular FormulaC21H30N4O8
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC NameN-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide
SMILESCC(CC=O)(CC=O)COCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O8/c1-21(8-12-26,9-13-27)16-33-15-20(28)23-11-5-3-2-4-10-22-18-7-6-17(24(29)30)14-19(18)25(31)32/h6-7,12-14,22H,2-5,8-11,15-16H2,1H3,(H,23,28)
InChIKeyLLLZBPBQXCYBAX-UHFFFAOYSA-N
XLogP2.79
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-diazo-N-[2-(2,4-dinitroanilino)ethyl]acetamide
CID 54153970
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
CID 88884668
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
3-amino-6-(2,4-dinitroanilino)hexanoate
CID 71463471
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
CID 57029615
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide?
The IUPAC name of N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide (CID 122417373) is N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide.
What is the SMILES notation for N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide?
The canonical SMILES for N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide is CC(CC=O)(CC=O)COCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide?
The InChIKey is LLLZBPBQXCYBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O8/c1-21(8-12-26,9-13-27)16-33-15-20(28)23-11-5-3-2-4-10-22-18-7-6-17(24(29)30)14-19(18)25(31)32/h6-7,12-14,22H,2-5,8-11,15-16H2,1H3,(H,23,28).
What are the key properties of N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide?
N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide has a molecular weight of 466.49 g/mol, XLogP of 2.79, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-dinitroanilino)hexyl]-2-[2-methyl-4-oxo-2-(2-oxoethyl)butoxy]acetamide is sourced from PubChem (CID 122417373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).