N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide

C22H28N4O3 — CID 46970605

About N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide (PubChem CID 46970605) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
• PubChem CID: 46970605
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
• SMILES: CCn1c(CNC(=O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)nc2ccccc21
• InChI: InChI=1S/C22H28N4O3/c1-5-25-16-9-7-6-8-15(16)24-17(25)12-23-18(27)13-26-19(28)14-10-11-22(4,20(26)29)21(14,2)3/h6-9,14H,5,10-13H2,1-4H3,(H,23,27)
• InChIKey: HTCDDAYPMQUXHS-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?

The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide (CID 46970605) is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide.

What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?

The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide is CCn1c(CNC(=O)CN2C(=O)C3CCC(C)(C2=O)C3(C)C)nc2ccccc21.

What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?

The InChIKey is HTCDDAYPMQUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-25-16-9-7-6-8-15(16)24-17(25)12-23-18(27)13-26-19(28)14-10-11-22(4,20(26)29)21(14,2)3/h6-9,14H,5,10-13H2,1-4H3,(H,23,27).

What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide is sourced from PubChem (CID 46970605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).