About (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
(E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 6449357) has the molecular formula C20H26N6O5
and a molecular weight of 430.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile |
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| PubChem CID | 6449357 |
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| Molecular Formula | C20H26N6O5 |
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| Molecular Weight | 430.47 g/mol |
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| Exact Mass | 430.20 |
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| IUPAC Name | (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile |
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| SMILES | CN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C16H22N6O.C4H4O4/c1-21(2)12-15-4-3-14(23-15)11-19-5-7-22-8-6-20-16(22)13(9-17)10-18;5-3(6)1-2-4(7)8/h3-4,19-20H,5-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | OWXPMSFLRPFOIE-WLHGVMLRSA-N |
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| XLogP | 0.31 |
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| TPSA | 165.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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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 | 430.47 |
| LogP ≤ 5 | 0.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 6449357) is (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is OWXPMSFLRPFOIE-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H22N6O.C4H4O4/c1-21(2)12-15-4-3-14(23-15)11-19-5-7-22-8-6-20-16(22)13(9-17)10-18;5-3(6)1-2-4(7)8/h3-4,19-20H,5-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
(E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 430.47 g/mol, XLogP of 0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 6449357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).