N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

C31H33N7O5 — CID 22487825

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22487825) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• PubChem CID: 22487825
• Molecular Formula: C31H33N7O5
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• SMILES: Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)C(CC(=O)NCCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
• InChI: InChI=1S/C31H33N7O5/c1-21-12-29(35-31(34-21)38-9-8-32-18-38)37-11-10-36(16-23-3-5-26-28(14-23)43-20-41-26)24(17-37)15-30(39)33-7-6-22-2-4-25-27(13-22)42-19-40-25/h2-5,8-9,12-14,18,24H,6-7,10-11,15-17,19-20H2,1H3,(H,33,39)
• InChIKey: BRLYACSLZPWADB-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22487825) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)C(CC(=O)NCCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The InChIKey is BRLYACSLZPWADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-21-12-29(35-31(34-21)38-9-8-32-18-38)37-11-10-36(16-23-3-5-26-28(14-23)43-20-41-26)24(17-37)15-30(39)33-7-6-22-2-4-25-27(13-22)42-19-40-25/h2-5,8-9,12-14,18,24H,6-7,10-11,15-17,19-20H2,1H3,(H,33,39).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 583.65 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).