N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C27H27N3O4 — CID 46107743

About N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 46107743) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 46107743
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCCC2c2nc3cc(-c4ccccc4OC)ccc3o2)cc1
• InChI: InChI=1S/C27H27N3O4/c1-3-33-20-13-11-19(12-14-20)28-27(31)30-16-6-8-23(30)26-29-22-17-18(10-15-25(22)34-26)21-7-4-5-9-24(21)32-2/h4-5,7,9-15,17,23H,3,6,8,16H2,1-2H3,(H,28,31)
• InChIKey: GXDHBISHPOYTMU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 46107743) is N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCCC2c2nc3cc(-c4ccccc4OC)ccc3o2)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is GXDHBISHPOYTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-33-20-13-11-19(12-14-20)28-27(31)30-16-6-8-23(30)26-29-22-17-18(10-15-25(22)34-26)21-7-4-5-9-24(21)32-2/h4-5,7,9-15,17,23H,3,6,8,16H2,1-2H3,(H,28,31).

What are the key properties of N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 46107743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).