2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide

C33H33ClF3N5O — CID 162599006

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide (PubChem CID 162599006) has the molecular formula C33H33ClF3N5O and a molecular weight of 608.11 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide
• PubChem CID: 162599006
• Molecular Formula: C33H33ClF3N5O
• Molecular Weight: 608.11 g/mol
• Exact Mass: 607.23
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide
• SMILES: [H]/N=N/N=C(\N)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C33H33ClF3N5O/c34-32-27(15-8-17-30(32)33(35,36)37)22-42(23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26)18-9-19-43-28-16-7-10-24(20-28)21-31(38)40-41-39/h1-8,10-17,20,29H,9,18-19,21-23H2,(H3,38,39,40)
• InChIKey: QWSRKRZDBDHKAE-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.11
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide (CID 162599006) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide is [H]/N=N/N=C(\N)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide?

The InChIKey is QWSRKRZDBDHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N5O/c34-32-27(15-8-17-30(32)33(35,36)37)22-42(23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26)18-9-19-43-28-16-7-10-24(20-28)21-31(38)40-41-39/h1-8,10-17,20,29H,9,18-19,21-23H2,(H3,38,39,40).

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide has a molecular weight of 608.11 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide is sourced from PubChem (CID 162599006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).