4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid

C20H23N5O8 — CID 59064802

IUPAC4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid
SMILESCCN(CCCC(=O)O)c1cc(OC)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N5O8/c1-4-23(9-5-6-20(26)27)17-12-18(32-2)15(11-19(17)33-3)22-21-14-8-7-13(24(28)29)10-16(14)25(30)31/h7-8,10-12H,4-6,9H2,1-3H3,(H,26,27)/b22-21+
InChIKeyMTTPQRQXUFKTGE-QURGRASLSA-N
MW461.43 g/mol
LogP4.63
Rot. Bonds12

About 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid

4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid (PubChem CID 59064802) has the molecular formula C20H23N5O8 and a molecular weight of 461.43 g/mol. Its IUPAC name is 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid
PubChem CID59064802
Molecular FormulaC20H23N5O8
Molecular Weight461.43 g/mol
Exact Mass461.15
IUPAC Name4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid
SMILESCCN(CCCC(=O)O)c1cc(OC)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N5O8/c1-4-23(9-5-6-20(26)27)17-12-18(32-2)15(11-19(17)33-3)22-21-14-8-7-13(24(28)29)10-16(14)25(30)31/h7-8,10-12H,4-6,9H2,1-3H3,(H,26,27)/b22-21+
InChIKeyMTTPQRQXUFKTGE-QURGRASLSA-N
XLogP4.63
TPSA170.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate
CID 59064785
ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate
CID 58460675
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
CID 59064813
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
5-(dihexylamino)-2-[(2-methoxy-4-nitrophenyl)diazenyl]phenol
CID 163433155
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
4-(dibutylamino)-2-[(2,4-dinitrophenyl)diazenyl]anthracen-1-ol
CID 135480221
4-(dibutylamino)-1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
CID 136900153
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
CID 145172306

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid?
The IUPAC name of 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid (CID 59064802) is 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid.
What is the SMILES notation for 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid?
The canonical SMILES for 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid is CCN(CCCC(=O)O)c1cc(OC)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid?
The InChIKey is MTTPQRQXUFKTGE-QURGRASLSA-N. The full InChI is InChI=1S/C20H23N5O8/c1-4-23(9-5-6-20(26)27)17-12-18(32-2)15(11-19(17)33-3)22-21-14-8-7-13(24(28)29)10-16(14)25(30)31/h7-8,10-12H,4-6,9H2,1-3H3,(H,26,27)/b22-21+.
What are the key properties of 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid?
4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid has a molecular weight of 461.43 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid is sourced from PubChem (CID 59064802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).