3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide

C30H33F3N4O4 — CID 22417358

About 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide

3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 22417358) has the molecular formula C30H33F3N4O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 22417358
• Molecular Formula: C30H33F3N4O4
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.25
• IUPAC Name: 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2
• InChI: InChI=1S/C30H33F3N4O4/c1-16-17(2)26-22(18(3)25(16)38)10-11-29(4,41-26)12-13-40-24-9-8-21(15-23(24)30(31,32)33)36-27(39)19-6-5-7-20(14-19)37-28(34)35/h5-9,14-15,38H,10-13H2,1-4H3,(H,36,39)(H4,34,35,37)
• InChIKey: LPLMAYNANRAPHR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide (CID 22417358) is 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2.

What is the InChIKey of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is LPLMAYNANRAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O4/c1-16-17(2)26-22(18(3)25(16)38)10-11-29(4,41-26)12-13-40-24-9-8-21(15-23(24)30(31,32)33)36-27(39)19-6-5-7-20(14-19)37-28(34)35/h5-9,14-15,38H,10-13H2,1-4H3,(H,36,39)(H4,34,35,37).

What are the key properties of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 570.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 22417358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).