N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide

C24H33NO4 — CID 98129447

About N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide (PubChem CID 98129447) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide
• PubChem CID: 98129447
• Molecular Formula: C24H33NO4
• Molecular Weight: 399.53 g/mol
• Exact Mass: 399.24
• IUPAC Name: N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)O[C@H](C)C2
• InChI: InChI=1S/C24H33NO4/c1-3-28-20-6-18-4-15(2)29-21(18)7-19(20)13-25-22(26)12-23-8-16-5-17(9-23)11-24(27,10-16)14-23/h6-7,15-17,27H,3-5,8-14H2,1-2H3,(H,25,26)/t15-,16-,17-,23?,24?/m1/s1
• InChIKey: FSGSJCVQFMZNHF-QZNMPKTDSA-N
• XLogP: 3.75
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide?

The IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide (CID 98129447) is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide.

What is the SMILES notation for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide?

The canonical SMILES for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide is CCOc1cc2c(cc1CNC(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)O[C@H](C)C2.

What is the InChIKey of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide?

The InChIKey is FSGSJCVQFMZNHF-QZNMPKTDSA-N. The full InChI is InChI=1S/C24H33NO4/c1-3-28-20-6-18-4-15(2)29-21(18)7-19(20)13-25-22(26)12-23-8-16-5-17(9-23)11-24(27,10-16)14-23/h6-7,15-17,27H,3-5,8-14H2,1-2H3,(H,25,26)/t15-,16-,17-,23?,24?/m1/s1.

What are the key properties of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide?

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide has a molecular weight of 399.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide is sourced from PubChem (CID 98129447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).