3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione

C18H24N4O4 — CID 98210424

About 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione

3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 98210424) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 98210424
• Molecular Formula: C18H24N4O4
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.18
• IUPAC Name: 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC(=O)N1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1
• InChI: InChI=1S/C18H24N4O4/c1-12(23)21-6-8-22(9-7-21)16-15(17(24)18(16)25)19-11-13(20(2)3)14-5-4-10-26-14/h4-5,10,13,19H,6-9,11H2,1-3H3/t13-/m1/s1
• InChIKey: QQNVNMKITURKAM-CYBMUJFWSA-N
• XLogP: 0.26
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 98210424) is 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is CC(=O)N1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1.

What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is QQNVNMKITURKAM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(23)21-6-8-22(9-7-21)16-15(17(24)18(16)25)19-11-13(20(2)3)14-5-4-10-26-14/h4-5,10,13,19H,6-9,11H2,1-3H3/t13-/m1/s1.

What are the key properties of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?

3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 360.41 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98210424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).