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

C20H29N3O5 — CID 54647811

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

2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide (PubChem CID 54647811) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
• PubChem CID: 54647811
• Molecular Formula: C20H29N3O5
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.21
• IUPAC Name: 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
• SMILES: CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]1O2
• InChI: InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15+,17+,20-/m1/s1
• InChIKey: QAHMIWPLJULOCY-GKTLAZJLSA-N
• XLogP: 0.66
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide (CID 54647811) is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide is CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]1O2.

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

The InChIKey is QAHMIWPLJULOCY-GKTLAZJLSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15+,17+,20-/m1/s1.

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

2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide has a molecular weight of 391.47 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54647811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).