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

C16H24N4O3 — CID 98232928

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

3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 98232928) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 98232928
• Molecular Formula: C16H24N4O3
• Molecular Weight: 320.39 g/mol
• Exact Mass: 320.18
• IUPAC Name: 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CN(C)CCNc1c(NC[C@H](c2ccco2)N(C)C)c(=O)c1=O
• InChI: InChI=1S/C16H24N4O3/c1-19(2)8-7-17-13-14(16(22)15(13)21)18-10-11(20(3)4)12-6-5-9-23-12/h5-6,9,11,17-18H,7-8,10H2,1-4H3/t11-/m1/s1
• InChIKey: MXUGQAGBXQRHLP-LLVKDONJSA-N
• XLogP: 0.56
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.39
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
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-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 98232928) is 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is CN(C)CCNc1c(NC[C@H](c2ccco2)N(C)C)c(=O)c1=O.

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

The InChIKey is MXUGQAGBXQRHLP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-19(2)8-7-17-13-14(16(22)15(13)21)18-10-11(20(3)4)12-6-5-9-23-12/h5-6,9,11,17-18H,7-8,10H2,1-4H3/t11-/m1/s1.

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

3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 320.39 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98232928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).