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 |
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| PubChem CID | 163381157 |
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| Molecular Formula | C15H22N4O4 |
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| Molecular Weight | 322.37 g/mol |
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| Exact Mass | 322.16 |
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| IUPAC Name | ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione |
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| SMILES | CC.CNc1c(NCCCNc2c(NC)c(=O)c2=O)c(=O)c1=O |
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| 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 |
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| InChIKey | CHEVAUXREXMBPV-UHFFFAOYSA-N |
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| XLogP | -0.10 |
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| TPSA | 116.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| 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'} |
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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).