2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine

C24H28F9N5O — CID 143539096

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143539096) has the molecular formula C24H28F9N5O and a molecular weight of 573.50 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 143539096
• Molecular Formula: C24H28F9N5O
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
• SMILES: COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C(C)C
• InChI: InChI=1S/C24H28F9N5O/c1-13(2)20(39-4)19-6-5-16(22(25,26)27)9-15(19)12-38(21(34)36-37(3)35)11-14-7-17(23(28,29)30)10-18(8-14)24(31,32)33/h5-10,13,20H,11-12,35H2,1-4H3,(H2,34,36)
• InChIKey: FWXZGPBGTAALNV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 80.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143539096) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine.

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

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

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

The InChIKey is FWXZGPBGTAALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F9N5O/c1-13(2)20(39-4)19-6-5-16(22(25,26)27)9-15(19)12-38(21(34)36-37(3)35)11-14-7-17(23(28,29)30)10-18(8-14)24(31,32)33/h5-10,13,20H,11-12,35H2,1-4H3,(H2,34,36).

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

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 573.50 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143539096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).