(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide

C21H23N3O3 — CID 25361084

About (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide

(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide (PubChem CID 25361084) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
• PubChem CID: 25361084
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
• SMILES: CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cccc(C#N)c1)O[C@@H](C)C2
• InChI: InChI=1S/C21H23N3O3/c1-4-26-20-10-16-8-13(2)27-19(16)11-18(20)23-14(3)21(25)24-17-7-5-6-15(9-17)12-22/h5-7,9-11,13-14,23H,4,8H2,1-3H3,(H,24,25)/t13-,14-/m0/s1
• InChIKey: OGDZWQFACILHGL-KBPBESRZSA-N
• XLogP: 3.72
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide (CID 25361084) is (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide.

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

The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide is CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cccc(C#N)c1)O[C@@H](C)C2.

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

The InChIKey is OGDZWQFACILHGL-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-26-20-10-16-8-13(2)27-19(16)11-18(20)23-14(3)21(25)24-17-7-5-6-15(9-17)12-22/h5-7,9-11,13-14,23H,4,8H2,1-3H3,(H,24,25)/t13-,14-/m0/s1.

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

(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide has a molecular weight of 365.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide is sourced from PubChem (CID 25361084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).