N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C29H36N6O4 — CID 166504462

About N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 166504462) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

• Compound Name: N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
• PubChem CID: 166504462
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
• SMILES: CCN(CCOC(C)(C)C)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(C)cc3[N+](=O)[O-])cc2OC)cc1
• InChI: InChI=1S/C29H36N6O4/c1-8-34(15-16-39-29(4,5)6)23-12-10-22(11-13-23)30-33-26-18-21(3)25(19-28(26)38-7)32-31-24-14-9-20(2)17-27(24)35(36)37/h9-14,17-19H,8,15-16H2,1-7H3/b32-31+,33-30+
• InChIKey: UUZCGCAYLPKBMR-HIPRBATPSA-N
• XLogP: 8.69
• TPSA: 114.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?

The IUPAC name of N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 166504462) is N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

What is the SMILES notation for N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?

The canonical SMILES for N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is CCN(CCOC(C)(C)C)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(C)cc3[N+](=O)[O-])cc2OC)cc1.

What is the InChIKey of N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?

The InChIKey is UUZCGCAYLPKBMR-HIPRBATPSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-8-34(15-16-39-29(4,5)6)23-12-10-22(11-13-23)30-33-26-18-21(3)25(19-28(26)38-7)32-31-24-14-9-20(2)17-27(24)35(36)37/h9-14,17-19H,8,15-16H2,1-7H3/b32-31+,33-30+.

What are the key properties of N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?

N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 532.65 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 166504462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).