ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione

C15H22N4O4 — CID 163381157

About ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione

ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 163381157) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 163381157
• Molecular Formula: C15H22N4O4
• Molecular Weight: 322.37 g/mol
• Exact Mass: 322.16
• IUPAC Name: ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
• SMILES: CC.CNc1c(NCCCNc2c(NC)c(=O)c2=O)c(=O)c1=O
• InChI: InChI=1S/C13H16N4O4.C2H6/c1-14-6-8(12(20)10(6)18)16-4-3-5-17-9-7(15-2)11(19)13(9)21;1-2/h14-17H,3-5H2,1-2H3;1-2H3
• InChIKey: CHEVAUXREXMBPV-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.37
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione?

The IUPAC name of ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione (CID 163381157) is ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione is CC.CNc1c(NCCCNc2c(NC)c(=O)c2=O)c(=O)c1=O.

What is the InChIKey of ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione?

The InChIKey is CHEVAUXREXMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4.C2H6/c1-14-6-8(12(20)10(6)18)16-4-3-5-17-9-7(15-2)11(19)13(9)21;1-2/h14-17H,3-5H2,1-2H3;1-2H3.

What are the key properties of ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione?

ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 322.37 g/mol, XLogP of -0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 163381157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).