2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide

C28H35N5O5 — CID 43832374

About 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide

2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 43832374) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 43832374
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
• InChI: InChI=1S/C28H35N5O5/c1-19-3-5-22(20(2)13-19)30-26(34)15-23-28(36)29-7-8-33(23)27(35)17-32-11-9-31(10-12-32)16-21-4-6-24-25(14-21)38-18-37-24/h3-6,13-14,23H,7-12,15-18H2,1-2H3,(H,29,36)(H,30,34)
• InChIKey: WYXCXHHTQYUORS-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide (CID 43832374) is 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.

What is the InChIKey of 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide?

The InChIKey is WYXCXHHTQYUORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-19-3-5-22(20(2)13-19)30-26(34)15-23-28(36)29-7-8-33(23)27(35)17-32-11-9-31(10-12-32)16-21-4-6-24-25(14-21)38-18-37-24/h3-6,13-14,23H,7-12,15-18H2,1-2H3,(H,29,36)(H,30,34).

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

2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 521.62 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 43832374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).