3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

C23H27N3O3 — CID 48997627

About 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 48997627) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 48997627
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
• SMILES: COc1cc(CCC(=O)N2CCCC2c2nc3ccc(C)cc3[nH]2)cc(OC)c1
• InChI: InChI=1S/C23H27N3O3/c1-15-6-8-19-20(11-15)25-23(24-19)21-5-4-10-26(21)22(27)9-7-16-12-17(28-2)14-18(13-16)29-3/h6,8,11-14,21H,4-5,7,9-10H2,1-3H3,(H,24,25)
• InChIKey: KZAVOYZYQULEHJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 48997627) is 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is COc1cc(CCC(=O)N2CCCC2c2nc3ccc(C)cc3[nH]2)cc(OC)c1.

What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is KZAVOYZYQULEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-6-8-19-20(11-15)25-23(24-19)21-5-4-10-26(21)22(27)9-7-16-12-17(28-2)14-18(13-16)29-3/h6,8,11-14,21H,4-5,7,9-10H2,1-3H3,(H,24,25).

What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?

3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 393.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 48997627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).