1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H29N3O3 — CID 16964916

About 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964916) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964916
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CC(C)(C)c1ccc(Cn2c(C3CC(=O)N(c4ccc5c(c4)OCO5)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H29N3O3/c1-29(2,3)21-10-8-19(9-11-21)16-32-24-7-5-4-6-23(24)30-28(32)20-14-27(33)31(17-20)22-12-13-25-26(15-22)35-18-34-25/h4-13,15,20H,14,16-18H2,1-3H3
• InChIKey: BCSYJRZGYRRUKW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964916) is 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)(C)c1ccc(Cn2c(C3CC(=O)N(c4ccc5c(c4)OCO5)C3)nc3ccccc32)cc1.

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

The InChIKey is BCSYJRZGYRRUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-29(2,3)21-10-8-19(9-11-21)16-32-24-7-5-4-6-23(24)30-28(32)20-14-27(33)31(17-20)22-12-13-25-26(15-22)35-18-34-25/h4-13,15,20H,14,16-18H2,1-3H3.

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

1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 467.57 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).