2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide

C27H28N2O5 — CID 40896195

About 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide

2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide (PubChem CID 40896195) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide
• PubChem CID: 40896195
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide
• SMILES: CCOc1cc2c(cc1CNC(=O)COc1ccccc1C(=O)Nc1ccccc1)O[C@@H](C)C2
• InChI: InChI=1S/C27H28N2O5/c1-3-32-24-14-19-13-18(2)34-25(19)15-20(24)16-28-26(30)17-33-23-12-8-7-11-22(23)27(31)29-21-9-5-4-6-10-21/h4-12,14-15,18H,3,13,16-17H2,1-2H3,(H,28,30)(H,29,31)/t18-/m0/s1
• InChIKey: XBNAOOBDLOQNOQ-SFHVURJKSA-N
• XLogP: 4.36
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide (CID 40896195) is 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide.

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

The canonical SMILES for 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide is CCOc1cc2c(cc1CNC(=O)COc1ccccc1C(=O)Nc1ccccc1)O[C@@H](C)C2.

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

The InChIKey is XBNAOOBDLOQNOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-32-24-14-19-13-18(2)34-25(19)15-20(24)16-28-26(30)17-33-23-12-8-7-11-22(23)27(31)29-21-9-5-4-6-10-21/h4-12,14-15,18H,3,13,16-17H2,1-2H3,(H,28,30)(H,29,31)/t18-/m0/s1.

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

2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethoxy]-N-phenylbenzamide is sourced from PubChem (CID 40896195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).