1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H29N3O4 — CID 16964956

About 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964956) 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-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964956
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cccc(C)c1OCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21
• InChI: InChI=1S/C29H29N3O4/c1-19-7-5-8-20(2)28(19)34-14-6-13-31-24-10-4-3-9-23(24)30-29(31)21-15-27(33)32(17-21)22-11-12-25-26(16-22)36-18-35-25/h3-5,7-12,16,21H,6,13-15,17-18H2,1-2H3
• InChIKey: QVRRUEQLSKPPRO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.37
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-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964956) is 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(C)c1OCCCn1c(C2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is QVRRUEQLSKPPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-7-5-8-20(2)28(19)34-14-6-13-31-24-10-4-3-9-23(24)30-29(31)21-15-27(33)32(17-21)22-11-12-25-26(16-22)36-18-35-25/h3-5,7-12,16,21H,6,13-15,17-18H2,1-2H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 483.57 g/mol, XLogP of 5.37, 7 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-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).