N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide

C22H27N3O3 — CID 31475715

About N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 31475715) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
• PubChem CID: 31475715
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
• SMILES: CCOc1cc2c(cc1CNC(=O)c1cccnc1N1CCCC1)O[C@@H](C)C2
• InChI: InChI=1S/C22H27N3O3/c1-3-27-19-12-16-11-15(2)28-20(16)13-17(19)14-24-22(26)18-7-6-8-23-21(18)25-9-4-5-10-25/h6-8,12-13,15H,3-5,9-11,14H2,1-2H3,(H,24,26)/t15-/m0/s1
• InChIKey: XMKXFTWLSZAGPG-HNNXBMFYSA-N
• XLogP: 3.33
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide (CID 31475715) is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide is CCOc1cc2c(cc1CNC(=O)c1cccnc1N1CCCC1)O[C@@H](C)C2.

What is the InChIKey of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?

The InChIKey is XMKXFTWLSZAGPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-27-19-12-16-11-15(2)28-20(16)13-17(19)14-24-22(26)18-7-6-8-23-21(18)25-9-4-5-10-25/h6-8,12-13,15H,3-5,9-11,14H2,1-2H3,(H,24,26)/t15-/m0/s1.

What are the key properties of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 31475715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).