5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one

C24H26N4O3 — CID 51987306

About 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one

5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 51987306) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 51987306
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNCc4ccccn4)cc3)ccc21
• InChI: InChI=1S/C24H26N4O3/c1-27-21-11-8-18(13-22(21)28(2)24(27)30)23(29)16-31-20-9-6-17(7-10-20)14-25-15-19-5-3-4-12-26-19/h3-13,23,25,29H,14-16H2,1-2H3/t23-/m1/s1
• InChIKey: DLOCJRZRFGRXJF-HSZRJFAPSA-N
• XLogP: 2.67
• TPSA: 81.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (CID 51987306) is 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNCc4ccccn4)cc3)ccc21.

What is the InChIKey of 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is DLOCJRZRFGRXJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-27-21-11-8-18(13-22(21)28(2)24(27)30)23(29)16-31-20-9-6-17(7-10-20)14-25-15-19-5-3-4-12-26-19/h3-13,23,25,29H,14-16H2,1-2H3/t23-/m1/s1.

What are the key properties of 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?

5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 418.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 51987306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).