2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide

C21H31N3O5 — CID 54648140

About 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide

2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (PubChem CID 54648140) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• PubChem CID: 54648140
• Molecular Formula: C21H31N3O5
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.23
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• SMILES: CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C21H31N3O5/c1-4-7-22-19(26)10-14-9-16-15-8-13(23-20(27)11-24(2)3)5-6-17(15)29-21(16)18(12-25)28-14/h5-6,8,14,16,18,21,25H,4,7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16+,18-,21-/m0/s1
• InChIKey: LIUCXDOSKZCZSJ-WTFQOOOSSA-N
• XLogP: 1.10
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The IUPAC name of 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (CID 54648140) is 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

What is the SMILES notation for 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1.

What is the InChIKey of 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The InChIKey is LIUCXDOSKZCZSJ-WTFQOOOSSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-4-7-22-19(26)10-14-9-16-15-8-13(23-20(27)11-24(2)3)5-6-17(15)29-21(16)18(12-25)28-14/h5-6,8,14,16,18,21,25H,4,7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16+,18-,21-/m0/s1.

What are the key properties of 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide has a molecular weight of 405.50 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is sourced from PubChem (CID 54648140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).