2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine

C30H39F9N6O — CID 143538984

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143538984) has the molecular formula C30H39F9N6O and a molecular weight of 670.67 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 143538984
• Molecular Formula: C30H39F9N6O
• Molecular Weight: 670.67 g/mol
• Exact Mass: 670.30
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
• SMILES: CCCCC(C)C(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCOCC1
• InChI: InChI=1S/C30H39F9N6O/c1-4-5-6-19(2)26(44-9-11-46-12-10-44)25-8-7-22(28(31,32)33)15-21(25)18-45(27(40)42-43(3)41)17-20-13-23(29(34,35)36)16-24(14-20)30(37,38)39/h7-8,13-16,19,26H,4-6,9-12,17-18,41H2,1-3H3,(H2,40,42)
• InChIKey: JQTVOVNNDNAINH-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 83.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143538984) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine is CCCCC(C)C(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCOCC1.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine?

The InChIKey is JQTVOVNNDNAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F9N6O/c1-4-5-6-19(2)26(44-9-11-46-12-10-44)25-8-7-22(28(31,32)33)15-21(25)18-45(27(40)42-43(3)41)17-20-13-23(29(34,35)36)16-24(14-20)30(37,38)39/h7-8,13-16,19,26H,4-6,9-12,17-18,41H2,1-3H3,(H2,40,42).

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 670.67 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143538984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).