2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide

C21H30N4O3+2 — CID 9435126

About 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 9435126) has the molecular formula C21H30N4O3+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 9435126
• Molecular Formula: C21H30N4O3+2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23
• IUPAC Name: 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NCc3ccco3)CC2)c1C
• InChI: InChI=1S/C21H28N4O3/c1-16-5-3-7-19(17(16)2)23-21(27)15-25-10-8-24(9-11-25)14-20(26)22-13-18-6-4-12-28-18/h3-7,12H,8-11,13-15H2,1-2H3,(H,22,26)(H,23,27)/p+2
• InChIKey: CKZPWNPAHLBCOR-UHFFFAOYSA-P
• XLogP: -1.07
• TPSA: 80.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 9435126) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NCc3ccco3)CC2)c1C.

What is the InChIKey of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is CKZPWNPAHLBCOR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4O3/c1-16-5-3-7-19(17(16)2)23-21(27)15-25-10-8-24(9-11-25)14-20(26)22-13-18-6-4-12-28-18/h3-7,12H,8-11,13-15H2,1-2H3,(H,22,26)(H,23,27)/p+2.

What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 386.50 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 9435126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).