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

C30H31N7O5 — CID 174356255

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 174356255) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
• PubChem CID: 174356255
• Molecular Formula: C30H31N7O5
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
• SMILES: O=C(CC1CN(Cc2ccc3c(c2)OCO3)CCN1c1ccnc(-n2ccnc2)n1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31N7O5/c38-29(32-7-5-21-1-3-24-26(13-21)41-19-39-24)15-23-17-35(16-22-2-4-25-27(14-22)42-20-40-25)11-12-37(23)28-6-8-33-30(34-28)36-10-9-31-18-36/h1-4,6,8-10,13-14,18,23H,5,7,11-12,15-17,19-20H2,(H,32,38)
• InChIKey: BZGXAHREHYVAQZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.56
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-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 174356255) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

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

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is O=C(CC1CN(Cc2ccc3c(c2)OCO3)CCN1c1ccnc(-n2ccnc2)n1)NCCc1ccc2c(c1)OCO2.

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

The InChIKey is BZGXAHREHYVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c38-29(32-7-5-21-1-3-24-26(13-21)41-19-39-24)15-23-17-35(16-22-2-4-25-27(14-22)42-20-40-25)11-12-37(23)28-6-8-33-30(34-28)36-10-9-31-18-36/h1-4,6,8-10,13-14,18,23H,5,7,11-12,15-17,19-20H2,(H,32,38).

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 569.62 g/mol, XLogP of 2.56, 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-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 174356255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).