1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine

C25H32N4O3 — CID 143284242

About 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine

1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine (PubChem CID 143284242) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine.

Molecular Properties

• Compound Name: 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine
• PubChem CID: 143284242
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine
• SMILES: C=C(N/N=N/C)c1ccc(OCCCCOc2ccc3c(CC)noc3c2CCC)cc1
• InChI: InChI=1S/C25H32N4O3/c1-5-9-22-24(15-14-21-23(6-2)28-32-25(21)22)31-17-8-7-16-30-20-12-10-19(11-13-20)18(3)27-29-26-4/h10-15H,3,5-9,16-17H2,1-2,4H3,(H,26,27)
• InChIKey: NTBYEPQNAFKEBM-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 81.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine?

The IUPAC name of 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine (CID 143284242) is 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine.

What is the SMILES notation for 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine?

The canonical SMILES for 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine is C=C(N/N=N/C)c1ccc(OCCCCOc2ccc3c(CC)noc3c2CCC)cc1.

What is the InChIKey of 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine?

The InChIKey is NTBYEPQNAFKEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-9-22-24(15-14-21-23(6-2)28-32-25(21)22)31-17-8-7-16-30-20-12-10-19(11-13-20)18(3)27-29-26-4/h10-15H,3,5-9,16-17H2,1-2,4H3,(H,26,27).

What are the key properties of 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine?

1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine has a molecular weight of 436.56 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine is sourced from PubChem (CID 143284242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).