N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C22H30N5O3+ — CID 8595779

About N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8595779) has the molecular formula C22H30N5O3+ and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
• PubChem CID: 8595779
• Molecular Formula: C22H30N5O3+
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.23
• IUPAC Name: N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
• SMILES: CCOc1cc2c(cc1CNC(=O)C[NH+]1CCN(c3ncccn3)CC1)O[C@H](C)C2
• InChI: InChI=1S/C22H29N5O3/c1-3-29-19-12-17-11-16(2)30-20(17)13-18(19)14-25-21(28)15-26-7-9-27(10-8-26)22-23-5-4-6-24-22/h4-6,12-13,16H,3,7-11,14-15H2,1-2H3,(H,25,28)/p+1/t16-/m1/s1
• InChIKey: GUYKJUCMQYEYKF-MRXNPFEDSA-O
• XLogP: 0.22
• TPSA: 81.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?

The IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8595779) is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

What is the SMILES notation for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?

The canonical SMILES for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is CCOc1cc2c(cc1CNC(=O)C[NH+]1CCN(c3ncccn3)CC1)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-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?

The InChIKey is GUYKJUCMQYEYKF-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H29N5O3/c1-3-29-19-12-17-11-16(2)30-20(17)13-18(19)14-25-21(28)15-26-7-9-27(10-8-26)22-23-5-4-6-24-22/h4-6,12-13,16H,3,7-11,14-15H2,1-2H3,(H,25,28)/p+1/t16-/m1/s1.

What are the key properties of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 412.51 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8595779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).