N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine

C31H33F3N4 — CID 20780155

About N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine

N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine (PubChem CID 20780155) has the molecular formula C31H33F3N4 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine
• PubChem CID: 20780155
• Molecular Formula: C31H33F3N4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine
• SMILES: CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
• InChI: InChI=1S/C31H33F3N4/c1-5-16-36(17-15-24-11-7-6-8-12-24)20-27-29(31(32,33)34)35-30-37(27)25-13-9-10-14-26(25)38(30)28-22(3)18-21(2)19-23(28)4/h6-14,18-19H,5,15-17,20H2,1-4H3
• InChIKey: NIUSUERMVMTRCX-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 25.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine?

The IUPAC name of N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine (CID 20780155) is N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine.

What is the SMILES notation for N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine?

The canonical SMILES for N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine is CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12.

What is the InChIKey of N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine?

The InChIKey is NIUSUERMVMTRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4/c1-5-16-36(17-15-24-11-7-6-8-12-24)20-27-29(31(32,33)34)35-30-37(27)25-13-9-10-14-26(25)38(30)28-22(3)18-21(2)19-23(28)4/h6-14,18-19H,5,15-17,20H2,1-4H3.

What are the key properties of N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine?

N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine has a molecular weight of 518.63 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 20780155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).