N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide

C21H21NO5 — CID 9116010

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide (PubChem CID 9116010) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
• PubChem CID: 9116010
• Molecular Formula: C21H21NO5
• Molecular Weight: 367.40 g/mol
• Exact Mass: 367.14
• IUPAC Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
• SMILES: COc1ccc2c(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)coc2c1
• InChI: InChI=1S/C21H21NO5/c1-13(14-3-6-18-20(9-14)26-8-7-25-18)22-21(23)10-15-12-27-19-11-16(24-2)4-5-17(15)19/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,22,23)/t13-/m0/s1
• InChIKey: VETPIGBGBHCJKM-ZDUSSCGKSA-N
• XLogP: 3.63
• TPSA: 69.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide (CID 9116010) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide is COc1ccc2c(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)coc2c1.

What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?

The InChIKey is VETPIGBGBHCJKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13(14-3-6-18-20(9-14)26-8-7-25-18)22-21(23)10-15-12-27-19-11-16(24-2)4-5-17(15)19/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,22,23)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide has a molecular weight of 367.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 9116010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).