1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride

C25H35ClN2O3 — CID 138960820

About 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride

1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride (PubChem CID 138960820) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride
• PubChem CID: 138960820
• Molecular Formula: C25H35ClN2O3
• Molecular Weight: 447.02 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride
• SMILES: CCC(C)c1nc2ccccc2n1CC(O)COc1ccc(OC)cc1C(C)(C)C.Cl
• InChI: InChI=1S/C25H34N2O3.ClH/c1-7-17(2)24-26-21-10-8-9-11-22(21)27(24)15-18(28)16-30-23-13-12-19(29-6)14-20(23)25(3,4)5;/h8-14,17-18,28H,7,15-16H2,1-6H3;1H
• InChIKey: CUZIHADBKGIXFP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.02
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride?

The IUPAC name of 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride (CID 138960820) is 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride.

What is the SMILES notation for 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride?

The canonical SMILES for 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride is CCC(C)c1nc2ccccc2n1CC(O)COc1ccc(OC)cc1C(C)(C)C.Cl.

What is the InChIKey of 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride?

The InChIKey is CUZIHADBKGIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.ClH/c1-7-17(2)24-26-21-10-8-9-11-22(21)27(24)15-18(28)16-30-23-13-12-19(29-6)14-20(23)25(3,4)5;/h8-14,17-18,28H,7,15-16H2,1-6H3;1H.

What are the key properties of 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride?

1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride has a molecular weight of 447.02 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-butan-2-ylbenzimidazol-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).