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

C30H34ClF3N4O4 — CID 22417357

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

3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 22417357) has the molecular formula C30H34ClF3N4O4 and a molecular weight of 607.07 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;hydrochloride.

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;hydrochloride
• PubChem CID: 22417357
• Molecular Formula: C30H34ClF3N4O4
• Molecular Weight: 607.07 g/mol
• Exact Mass: 606.22
• IUPAC Name: 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2.Cl
• InChI: InChI=1S/C30H33F3N4O4.ClH/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);1H
• InChIKey: CLXYHDYJCYBBRE-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.07
LogP ≤ 5	6.47
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;hydrochloride?

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;hydrochloride (CID 22417357) is 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride.

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;hydrochloride?

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;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2.Cl.

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;hydrochloride?

The InChIKey is CLXYHDYJCYBBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O4.ClH/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);1H.

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;hydrochloride?

3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 607.07 g/mol, XLogP of 6.47, 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;hydrochloride is sourced from PubChem (CID 22417357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).