1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid

C26H26F3N3O5 — CID 51003775

About 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 51003775) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 51003775
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(OC)cc1
• InChI: InChI=1S/C24H25N3O3.C2HF3O2/c1-29-20-11-13-21(14-12-20)30-17-19(28)16-27-23-10-6-5-9-22(23)26(24(27)25)15-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-14,19,25,28H,15-17H2,1H3;(H,6,7)/b25-24-
• InChIKey: JHHNRUCTSSNOHS-BJFQDICYSA-N
• XLogP: 4.05
• TPSA: 109.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid (CID 51003775) is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(OC)cc1.

What is the InChIKey of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is JHHNRUCTSSNOHS-BJFQDICYSA-N. The full InChI is InChI=1S/C24H25N3O3.C2HF3O2/c1-29-20-11-13-21(14-12-20)30-17-19(28)16-27-23-10-6-5-9-22(23)26(24(27)25)15-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-14,19,25,28H,15-17H2,1H3;(H,6,7)/b25-24-;.

What are the key properties of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 517.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51003775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).