1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one

C24H32ClN5O3 — CID 58321209

IUPAC1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one
SMILESCCN(CC)CCCCC(=O)CN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C24H32ClN5O3/c1-4-28(5-2)16-8-7-9-22(31)18-29(6-3)20-12-10-19(11-13-20)26-27-24-15-14-21(30(32)33)17-23(24)25/h10-15,17H,4-9,16,18H2,1-3H3/b27-26+
InChIKeyZPYSORLZIXDZTN-CYYJNZCTSA-N
MW474.01 g/mol
LogP6.57
Rot. Bonds14

About 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one

1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one (PubChem CID 58321209) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one
PubChem CID58321209
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one
SMILESCCN(CC)CCCCC(=O)CN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C24H32ClN5O3/c1-4-28(5-2)16-8-7-9-22(31)18-29(6-3)20-12-10-19(11-13-20)26-27-24-15-14-21(30(32)33)17-23(24)25/h10-15,17H,4-9,16,18H2,1-3H3/b27-26+
InChIKeyZPYSORLZIXDZTN-CYYJNZCTSA-N
XLogP6.57
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline
CID 56843392
3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid
CID 11016688
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]acetate
CID 11767695
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one?
The IUPAC name of 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one (CID 58321209) is 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one?
The canonical SMILES for 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one is CCN(CC)CCCCC(=O)CN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one?
The InChIKey is ZPYSORLZIXDZTN-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-4-28(5-2)16-8-7-9-22(31)18-29(6-3)20-12-10-19(11-13-20)26-27-24-15-14-21(30(32)33)17-23(24)25/h10-15,17H,4-9,16,18H2,1-3H3/b27-26+.
What are the key properties of 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one?
1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one has a molecular weight of 474.01 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one is sourced from PubChem (CID 58321209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).