2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

C23H33FN4O2+2 — CID 8719369

About 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 8719369) has the molecular formula C23H33FN4O2+2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 8719369
• Molecular Formula: C23H33FN4O2+2
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.26
• IUPAC Name: 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(C[NH+]1CC[NH+](CC(=O)N(C2=CCCCC2)C2CC2)CC1)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H31FN4O2/c24-18-6-8-19(9-7-18)25-22(29)16-26-12-14-27(15-13-26)17-23(30)28(21-10-11-21)20-4-2-1-3-5-20/h4,6-9,21H,1-3,5,10-17H2,(H,25,29)/p+2
• InChIKey: JQYVLTOFNBVYFC-UHFFFAOYSA-P
• XLogP: -0.00
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (CID 8719369) is 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is O=C(C[NH+]1CC[NH+](CC(=O)N(C2=CCCCC2)C2CC2)CC1)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is JQYVLTOFNBVYFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31FN4O2/c24-18-6-8-19(9-7-18)25-22(29)16-26-12-14-27(15-13-26)17-23(30)28(21-10-11-21)20-4-2-1-3-5-20/h4,6-9,21H,1-3,5,10-17H2,(H,25,29)/p+2.

What are the key properties of 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?

2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 416.54 g/mol, XLogP of -0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 8719369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).