1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine

C35H36F3N7O3 — CID 143663371

About 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine

1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine (PubChem CID 143663371) has the molecular formula C35H36F3N7O3 and a molecular weight of 659.71 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine
• PubChem CID: 143663371
• Molecular Formula: C35H36F3N7O3
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.28
• IUPAC Name: 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine
• SMILES: CCCN=C(N)N.NC(=O)Cn1c(-c2cccc(OCc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C31H25F3N4O3.C4H11N3/c32-31(33,34)24-10-4-8-21(14-24)17-36-30(40)23-12-13-27-26(16-23)37-29(38(27)18-28(35)39)22-9-5-11-25(15-22)41-19-20-6-2-1-3-7-20;1-2-3-7-4(5)6/h1-16H,17-19H2,(H2,35,39)(H,36,40);2-3H2,1H3,(H4,5,6,7)
• InChIKey: FMQFYEOUIXVSPR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 163.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine?

The IUPAC name of 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine (CID 143663371) is 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine.

What is the SMILES notation for 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine?

The canonical SMILES for 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine is CCCN=C(N)N.NC(=O)Cn1c(-c2cccc(OCc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21.

What is the InChIKey of 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine?

The InChIKey is FMQFYEOUIXVSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O3.C4H11N3/c32-31(33,34)24-10-4-8-21(14-24)17-36-30(40)23-12-13-27-26(16-23)37-29(38(27)18-28(35)39)22-9-5-11-25(15-22)41-19-20-6-2-1-3-7-20;1-2-3-7-4(5)6/h1-16H,17-19H2,(H2,35,39)(H,36,40);2-3H2,1H3,(H4,5,6,7).

What are the key properties of 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine?

1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine has a molecular weight of 659.71 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine is sourced from PubChem (CID 143663371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).