N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide

C26H25N3O4 — CID 46107558

About N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide

N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 46107558) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
• PubChem CID: 46107558
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCCC2c2nc3cc(-c4ccccc4)ccc3o2)c(OC)c1
• InChI: InChI=1S/C26H25N3O4/c1-31-19-11-12-20(24(16-19)32-2)28-26(30)29-14-6-9-22(29)25-27-21-15-18(10-13-23(21)33-25)17-7-4-3-5-8-17/h3-5,7-8,10-13,15-16,22H,6,9,14H2,1-2H3,(H,28,30)
• InChIKey: YOTSPSWAPJYRFW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide (CID 46107558) is N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCCC2c2nc3cc(-c4ccccc4)ccc3o2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

The InChIKey is YOTSPSWAPJYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-31-19-11-12-20(24(16-19)32-2)28-26(30)29-14-6-9-22(29)25-27-21-15-18(10-13-23(21)33-25)17-7-4-3-5-8-17/h3-5,7-8,10-13,15-16,22H,6,9,14H2,1-2H3,(H,28,30).

What are the key properties of N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 46107558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).