N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide

C25H29N7O5 — CID 22487673

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide (PubChem CID 22487673) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
• PubChem CID: 22487673
• Molecular Formula: C25H29N7O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
• SMILES: COCC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C25H29N7O5/c1-35-15-24(34)30-10-11-32(22-5-7-28-25(29-22)31-9-8-26-16-31)19(14-30)13-23(33)27-6-4-18-2-3-20-21(12-18)37-17-36-20/h2-3,5,7-9,12,16,19H,4,6,10-11,13-15,17H2,1H3,(H,27,33)
• InChIKey: ARCQKWHJZFNZQY-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide (CID 22487673) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide is COCC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?

The InChIKey is ARCQKWHJZFNZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-35-15-24(34)30-10-11-32(22-5-7-28-25(29-22)31-9-8-26-16-31)19(14-30)13-23(33)27-6-4-18-2-3-20-21(12-18)37-17-36-20/h2-3,5,7-9,12,16,19H,4,6,10-11,13-15,17H2,1H3,(H,27,33).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide has a molecular weight of 507.55 g/mol, XLogP of 0.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).