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

C27H33N7O4 — CID 69348440

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide (PubChem CID 69348440) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
• PubChem CID: 69348440
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
• SMILES: CC(C)CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C27H33N7O4/c1-18(2)12-26(36)32-10-11-34(24-6-7-29-27(31-24)33-9-8-28-16-33)21(15-32)14-25(35)30-19(3)20-4-5-22-23(13-20)38-17-37-22/h4-9,13,16,18-19,21H,10-12,14-15,17H2,1-3H3,(H,30,35)
• InChIKey: VOJIHOHEONCUMZ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide (CID 69348440) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide.

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

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide is CC(C)CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc3c(c2)OCO3)C1.

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

The InChIKey is VOJIHOHEONCUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-18(2)12-26(36)32-10-11-34(24-6-7-29-27(31-24)33-9-8-28-16-33)21(15-32)14-25(35)30-19(3)20-4-5-22-23(13-20)38-17-37-22/h4-9,13,16,18-19,21H,10-12,14-15,17H2,1-3H3,(H,30,35).

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide has a molecular weight of 519.61 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 69348440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).