ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate

C22H27N5O6 — CID 59064785

IUPACethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(C)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C22H27N5O6/c1-5-25(11-7-8-22(28)33-6-2)20-13-15(3)19(12-16(20)4)24-23-18-10-9-17(26(29)30)14-21(18)27(31)32/h9-10,12-14H,5-8,11H2,1-4H3/b24-23+
InChIKeyMGSOVJWVEIIPTP-WCWDXBQESA-N
MW457.49 g/mol
LogP5.70
Rot. Bonds11

About ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate

ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate (PubChem CID 59064785) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate
PubChem CID59064785
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Nameethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(C)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C22H27N5O6/c1-5-25(11-7-8-22(28)33-6-2)20-13-15(3)19(12-16(20)4)24-23-18-10-9-17(26(29)30)14-21(18)27(31)32/h9-10,12-14H,5-8,11H2,1-4H3/b24-23+
InChIKeyMGSOVJWVEIIPTP-WCWDXBQESA-N
XLogP5.70
TPSA140.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid
CID 59064802
ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate
CID 58460675
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol
CID 135480221
4-(dibutylamino)-1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
CID 136900153
3-[(2,4-dinitrophenyl)diazenyl]-4,7-dimethyl-1H-indol-2-ol
CID 171982731
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate
CID 71914572
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate?
The IUPAC name of ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate (CID 59064785) is ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate?
The canonical SMILES for ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate is CCOC(=O)CCCN(CC)c1cc(C)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate?
The InChIKey is MGSOVJWVEIIPTP-WCWDXBQESA-N. The full InChI is InChI=1S/C22H27N5O6/c1-5-25(11-7-8-22(28)33-6-2)20-13-15(3)19(12-16(20)4)24-23-18-10-9-17(26(29)30)14-21(18)27(31)32/h9-10,12-14H,5-8,11H2,1-4H3/b24-23+.
What are the key properties of ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate?
ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate has a molecular weight of 457.49 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate is sourced from PubChem (CID 59064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).