2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide

C21H30N4O3+2 — CID 9253771

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide (PubChem CID 9253771) has the molecular formula C21H30N4O3+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide
• PubChem CID: 9253771
• Molecular Formula: C21H30N4O3+2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23
• IUPAC Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide
• SMILES: CN(CC(=O)NCc1ccco1)C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
• InChI: InChI=1S/C21H28N4O3/c1-23(16-20(26)22-14-19-8-5-13-28-19)21(27)17-25-11-9-24(10-12-25)15-18-6-3-2-4-7-18/h2-8,13H,9-12,14-17H2,1H3,(H,22,26)/p+2
• InChIKey: ABIPURCKOGRORU-UHFFFAOYSA-P
• XLogP: -1.66
• TPSA: 71.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide?

The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide (CID 9253771) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide.

What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide?

The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide is CN(CC(=O)NCc1ccco1)C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.

What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide?

The InChIKey is ABIPURCKOGRORU-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4O3/c1-23(16-20(26)22-14-19-8-5-13-28-19)21(27)17-25-11-9-24(10-12-25)15-18-6-3-2-4-7-18/h2-8,13H,9-12,14-17H2,1H3,(H,22,26)/p+2.

What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide?

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 386.50 g/mol, XLogP of -1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 9253771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).