2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide

C22H37N3O3+2 — CID 8559841

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide (PubChem CID 8559841) has the molecular formula C22H37N3O3+2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
• PubChem CID: 8559841
• Molecular Formula: C22H37N3O3+2
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.28
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
• SMILES: CC(C)CCC[C@@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H35N3O3/c1-17(2)5-4-6-18(3)23-22(26)15-25-11-9-24(10-12-25)14-19-7-8-20-21(13-19)28-16-27-20/h7-8,13,17-18H,4-6,9-12,14-16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1
• InChIKey: XWVVLFPLDRPZRB-GOSISDBHSA-P
• XLogP: 0.03
• TPSA: 56.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	0.03
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-[(2R)-6-methylheptan-2-yl]acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide (CID 8559841) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide is CC(C)CCC[C@@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide?

The InChIKey is XWVVLFPLDRPZRB-GOSISDBHSA-P. The full InChI is InChI=1S/C22H35N3O3/c1-17(2)5-4-6-18(3)23-22(26)15-25-11-9-24(10-12-25)14-19-7-8-20-21(13-19)28-16-27-20/h7-8,13,17-18H,4-6,9-12,14-16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1.

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide has a molecular weight of 391.56 g/mol, XLogP of 0.03, 9 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-[(2R)-6-methylheptan-2-yl]acetamide is sourced from PubChem (CID 8559841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).