5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C27H32ClN3O4 — CID 17123395

About 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17123395) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
• PubChem CID: 17123395
• Molecular Formula: C27H32ClN3O4
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.21
• IUPAC Name: 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
• SMILES: COc1ccc(CCNCc2ccc(OCC(O)c3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1.Cl
• InChI: InChI=1S/C27H31N3O4.ClH/c1-29-24-13-8-21(16-25(24)30(2)27(29)32)26(31)18-34-23-11-6-20(7-12-23)17-28-15-14-19-4-9-22(33-3)10-5-19;/h4-13,16,26,28,31H,14-15,17-18H2,1-3H3;1H
• InChIKey: RRKJSRFXRBVSEP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 77.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

The IUPAC name of 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17123395) is 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

What is the SMILES notation for 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

The canonical SMILES for 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is COc1ccc(CCNCc2ccc(OCC(O)c3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1.Cl.

What is the InChIKey of 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

The InChIKey is RRKJSRFXRBVSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.ClH/c1-29-24-13-8-21(16-25(24)30(2)27(29)32)26(31)18-34-23-11-6-20(7-12-23)17-28-15-14-19-4-9-22(33-3)10-5-19;/h4-13,16,26,28,31H,14-15,17-18H2,1-3H3;1H.

What are the key properties of 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?

5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 498.02 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17123395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).