2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

C28H35N5O3 — CID 45201552

About 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide (PubChem CID 45201552) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
• PubChem CID: 45201552
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
• SMILES: Cc1cc2nc(CN(C)C(=O)CC3(c4ccccc4C)CC(=O)N(CCN(C)C)C3=O)[nH]c2cc1C
• InChI: InChI=1S/C28H35N5O3/c1-18-9-7-8-10-21(18)28(16-26(35)33(27(28)36)12-11-31(4)5)15-25(34)32(6)17-24-29-22-13-19(2)20(3)14-23(22)30-24/h7-10,13-14H,11-12,15-17H2,1-6H3,(H,29,30)
• InChIKey: LBJLRSWSCOYOHB-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.10
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 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide?

The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide (CID 45201552) is 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide.

What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide?

The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide is Cc1cc2nc(CN(C)C(=O)CC3(c4ccccc4C)CC(=O)N(CCN(C)C)C3=O)[nH]c2cc1C.

What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide?

The InChIKey is LBJLRSWSCOYOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18-9-7-8-10-21(18)28(16-26(35)33(27(28)36)12-11-31(4)5)15-25(34)32(6)17-24-29-22-13-19(2)20(3)14-23(22)30-24/h7-10,13-14H,11-12,15-17H2,1-6H3,(H,29,30).

What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide?

2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide has a molecular weight of 489.62 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 45201552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).