N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide

C26H25N3O3 — CID 90618958

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide (PubChem CID 90618958) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide
• PubChem CID: 90618958
• Molecular Formula: C26H25N3O3
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.19
• IUPAC Name: N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2ccc(C(=O)NCC3CCCN3c3nc4ccccc4o3)cc2)c1
• InChI: InChI=1S/C26H25N3O3/c1-31-22-8-4-6-20(16-22)18-11-13-19(14-12-18)25(30)27-17-21-7-5-15-29(21)26-28-23-9-2-3-10-24(23)32-26/h2-4,6,8-14,16,21H,5,7,15,17H2,1H3,(H,27,30)
• InChIKey: SFDBKADIJQAWEP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide (CID 90618958) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide is COc1cccc(-c2ccc(C(=O)NCC3CCCN3c3nc4ccccc4o3)cc2)c1.

What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide?

The InChIKey is SFDBKADIJQAWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-22-8-4-6-20(16-22)18-11-13-19(14-12-18)25(30)27-17-21-7-5-15-29(21)26-28-23-9-2-3-10-24(23)32-26/h2-4,6,8-14,16,21H,5,7,15,17H2,1H3,(H,27,30).

What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide?

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide has a molecular weight of 427.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 90618958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).