2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide

C22H28ClN3O3+2 — CID 8531461

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 8531461) has the molecular formula C22H28ClN3O3+2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
• PubChem CID: 8531461
• Molecular Formula: C22H28ClN3O3+2
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.18
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
• SMILES: C[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-16(18-4-2-3-5-19(18)23)24-22(27)14-26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)29-15-28-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,27)/p+2/t16-/m1/s1
• InChIKey: ZKHYJFCJZMISNZ-MRXNPFEDSA-P
• XLogP: 0.23
• TPSA: 56.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide (CID 8531461) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1Cl.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?

The InChIKey is ZKHYJFCJZMISNZ-MRXNPFEDSA-P. The full InChI is InChI=1S/C22H26ClN3O3/c1-16(18-4-2-3-5-19(18)23)24-22(27)14-26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)29-15-28-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,27)/p+2/t16-/m1/s1.

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8531461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).