4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C21H23N3O4 — CID 163046913

About 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163046913) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• PubChem CID: 163046913
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• SMILES: COc1cccc(CNC2C3COC(O3)C(n3cnc4ccccc43)C2O)c1
• InChI: InChI=1S/C21H23N3O4/c1-26-14-6-4-5-13(9-14)10-22-18-17-11-27-21(28-17)19(20(18)25)24-12-23-15-7-2-3-8-16(15)24/h2-9,12,17-22,25H,10-11H2,1H3
• InChIKey: NFJKMRTXNIGUJQ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 77.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163046913) is 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is COc1cccc(CNC2C3COC(O3)C(n3cnc4ccccc43)C2O)c1.

What is the InChIKey of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The InChIKey is NFJKMRTXNIGUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-14-6-4-5-13(9-14)10-22-18-17-11-27-21(28-17)19(20(18)25)24-12-23-15-7-2-3-8-16(15)24/h2-9,12,17-22,25H,10-11H2,1H3.

What are the key properties of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 381.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).