5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride

C25H36Cl2N4O4 — CID 17123383

About 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride

5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride (PubChem CID 17123383) has the molecular formula C25H36Cl2N4O4 and a molecular weight of 527.49 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
• PubChem CID: 17123383
• Molecular Formula: C25H36Cl2N4O4
• Molecular Weight: 527.49 g/mol
• Exact Mass: 526.21
• IUPAC Name: 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
• SMILES: Cl.Cl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21
• InChI: InChI=1S/C25H34N4O4.2ClH/c1-27-22-9-6-20(16-23(22)28(2)25(27)31)24(30)18-33-21-7-4-19(5-8-21)17-26-10-3-11-29-12-14-32-15-13-29;;/h4-9,16,24,26,30H,3,10-15,17-18H2,1-2H3;2*1H
• InChIKey: DGDIUWPJYLLEBQ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 80.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride?

The IUPAC name of 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride (CID 17123383) is 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride.

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

The canonical SMILES for 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride is Cl.Cl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21.

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

The InChIKey is DGDIUWPJYLLEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4.2ClH/c1-27-22-9-6-20(16-23(22)28(2)25(27)31)24(30)18-33-21-7-4-19(5-8-21)17-26-10-3-11-29-12-14-32-15-13-29;;/h4-9,16,24,26,30H,3,10-15,17-18H2,1-2H3;2*1H.

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

5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride has a molecular weight of 527.49 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride is sourced from PubChem (CID 17123383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).