[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone

C₂₉H₃₁N₃O₂ — CID 118127521

About [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone

[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118127521) has the molecular formula C₂₉H₃₁N₃O₂ and a molecular weight of 453.59 g/mol. Its IUPAC name is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone.

Molecular Properties

• Compound Name: [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
• PubChem CID: 118127521
• Molecular Formula: C₂₉H₃₁N₃O₂
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
• SMILES: COc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1
• InChI: InChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31)
• InChIKey: LFNXJZHRCAOQKF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?

The IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone (CID 118127521) is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone.

What is the SMILES notation for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?

The canonical SMILES for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone is COc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1.

What is the InChIKey of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?

The InChIKey is LFNXJZHRCAOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31).

What are the key properties of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?

[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 453.59 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118127521 — identifiers, structure, computed properties (public domain)

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