5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C26H28ClN3O5 — CID 17123391

About 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17123391) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
• PubChem CID: 17123391
• Molecular Formula: C26H28ClN3O5
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.17
• IUPAC Name: 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
• SMILES: Cl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCc4ccc5c(c4)OCO5)cc3)ccc21
• InChI: InChI=1S/C26H27N3O5.ClH/c1-28-21-9-6-19(12-22(21)29(2)26(28)31)23(30)15-32-20-7-3-17(4-8-20)13-27-14-18-5-10-24-25(11-18)34-16-33-24;/h3-12,23,27,30H,13-16H2,1-2H3;1H
• InChIKey: FRGUUWOBBDWAFF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 86.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

The IUPAC name of 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17123391) is 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

What is the SMILES notation for 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

The canonical SMILES for 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCc4ccc5c(c4)OCO5)cc3)ccc21.

What is the InChIKey of 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

The InChIKey is FRGUUWOBBDWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5.ClH/c1-28-21-9-6-19(12-22(21)29(2)26(28)31)23(30)15-32-20-7-3-17(4-8-20)13-27-14-18-5-10-24-25(11-18)34-16-33-24;/h3-12,23,27,30H,13-16H2,1-2H3;1H.

What are the key properties of 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 497.98 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17123391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).