5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid

C20H22N4O4 — CID 18927821

IUPAC5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C20H22N4O4/c1-3-23(14-4-5-15(2)20(25)26)18-10-6-16(7-11-18)21-22-17-8-12-19(13-9-17)24(27)28/h6-13H,2-5,14H2,1H3,(H,25,26)/b22-21+
InChIKeyXSWKVWRDLQIDDF-QURGRASLSA-N
MW382.42 g/mol
LogP5.26
Rot. Bonds10

About 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid

5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid (PubChem CID 18927821) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
PubChem CID18927821
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C20H22N4O4/c1-3-23(14-4-5-15(2)20(25)26)18-10-6-16(7-11-18)21-22-17-8-12-19(13-9-17)24(27)28/h6-13H,2-5,14H2,1H3,(H,25,26)/b22-21+
InChIKeyXSWKVWRDLQIDDF-QURGRASLSA-N
XLogP5.26
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
CID 59064813
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
(N-ethyl-4-nitroanilino)methanol
CID 19938996
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353

Frequently Asked Questions

What is the IUPAC name of 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid?
The IUPAC name of 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid (CID 18927821) is 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid.
What is the SMILES notation for 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid?
The canonical SMILES for 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid is C=C(CCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.
What is the InChIKey of 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid?
The InChIKey is XSWKVWRDLQIDDF-QURGRASLSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-23(14-4-5-15(2)20(25)26)18-10-6-16(7-11-18)21-22-17-8-12-19(13-9-17)24(27)28/h6-13H,2-5,14H2,1H3,(H,25,26)/b22-21+.
What are the key properties of 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid?
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid has a molecular weight of 382.42 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid is sourced from PubChem (CID 18927821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).