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

C26H30ClN5O5 — CID 43854529

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

2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 43854529) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 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-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 43854529
• Molecular Formula: C26H30ClN5O5
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(CC1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1Cl
• InChI: InChI=1S/C26H30ClN5O5/c27-19-3-1-2-4-20(19)29-24(33)14-21-26(35)28-7-8-32(21)25(34)16-31-11-9-30(10-12-31)15-18-5-6-22-23(13-18)37-17-36-22/h1-6,13,21H,7-12,14-17H2,(H,28,35)(H,29,33)
• InChIKey: UXHVBMCTPLIKBM-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	1.54
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-chlorophenyl)acetamide?

The IUPAC name of 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide (CID 43854529) is 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)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-chlorophenyl)acetamide?

The canonical SMILES for 2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide is O=C(CC1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1Cl.

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

The InChIKey is UXHVBMCTPLIKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c27-19-3-1-2-4-20(19)29-24(33)14-21-26(35)28-7-8-32(21)25(34)16-31-11-9-30(10-12-31)15-18-5-6-22-23(13-18)37-17-36-22/h1-6,13,21H,7-12,14-17H2,(H,28,35)(H,29,33).

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-chlorophenyl)acetamide?

2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 528.01 g/mol, XLogP of 1.54, 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-chlorophenyl)acetamide is sourced from PubChem (CID 43854529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).