1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H29N3O4 — CID 16964982

About 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964982) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964982
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
• InChI: InChI=1S/C29H29N3O4/c1-20-8-2-5-11-25(20)34-15-7-6-14-31-24-10-4-3-9-23(24)30-29(31)21-16-28(33)32(18-21)22-12-13-26-27(17-22)36-19-35-26/h2-5,8-13,17,21H,6-7,14-16,18-19H2,1H3
• InChIKey: YDPGLOKLSVGFQY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964982) is 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is YDPGLOKLSVGFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-20-8-2-5-11-25(20)34-15-7-6-14-31-24-10-4-3-9-23(24)30-29(31)21-16-28(33)32(18-21)22-12-13-26-27(17-22)36-19-35-26/h2-5,8-13,17,21H,6-7,14-16,18-19H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 483.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).