2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C31H35N7O4 — CID 22488116

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 22488116) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 22488116
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2CN(Cc3ccc4c(c3)OCCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1
• InChI: InChI=1S/C31H35N7O4/c1-22-15-29(35-31(34-22)37-10-9-32-21-37)38-12-11-36(19-24-5-8-27-28(16-24)42-14-13-41-27)20-25(38)17-30(39)33-18-23-3-6-26(40-2)7-4-23/h3-10,15-16,21,25H,11-14,17-20H2,1-2H3,(H,33,39)
• InChIKey: GNBGSUVMLSWDHI-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 22488116) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(Cc3ccc4c(c3)OCCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1.

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

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

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 569.67 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22488116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).