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

C31H35N7O4 — CID 22487943

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (PubChem CID 22487943) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
• PubChem CID: 22487943
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
• SMILES: COc1ccc(CN2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCO4)C2)cc1
• InChI: InChI=1S/C31H35N7O4/c1-22-15-29(35-31(34-22)37-12-11-32-20-37)38-14-13-36(18-24-3-6-26(40-2)7-4-24)19-25(38)17-30(39)33-10-9-23-5-8-27-28(16-23)42-21-41-27/h3-8,11-12,15-16,20,25H,9-10,13-14,17-19,21H2,1-2H3,(H,33,39)
• InChIKey: NAYFTFQWZAUCAU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.15
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-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (CID 22487943) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

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

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCO4)C2)cc1.

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

The InChIKey is NAYFTFQWZAUCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-22-15-29(35-31(34-22)37-12-11-32-20-37)38-14-13-36(18-24-3-6-26(40-2)7-4-24)19-25(38)17-30(39)33-10-9-23-5-8-27-28(16-23)42-21-41-27/h3-8,11-12,15-16,20,25H,9-10,13-14,17-19,21H2,1-2H3,(H,33,39).

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide has a molecular weight of 569.67 g/mol, XLogP of 3.15, 10 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-yl-6-methylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 22487943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).