(E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile

C21H28N6O5 — CID 6449358

About (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile

(E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 6449358) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
• PubChem CID: 6449358
• Molecular Formula: C21H28N6O5
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.21
• IUPAC Name: (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
• SMILES: CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C17H24N6O.C4H4O4/c1-3-22(2)13-16-5-4-15(24-16)12-20-6-8-23-9-7-21-17(23)14(10-18)11-19;5-3(6)1-2-4(7)8/h4-5,20-21H,3,6-9,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: LXWUQQIAOACSKS-WLHGVMLRSA-N
• XLogP: 0.70
• TPSA: 165.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	0.70
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?

The IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 6449358) is (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]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-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for (E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CCN(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-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?

The InChIKey is LXWUQQIAOACSKS-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H24N6O.C4H4O4/c1-3-22(2)13-16-5-4-15(24-16)12-20-6-8-23-9-7-21-17(23)14(10-18)11-19;5-3(6)1-2-4(7)8/h4-5,20-21H,3,6-9,12-13H2,1-2H3;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-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?

(E)-but-2-enedioic acid;2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 444.49 g/mol, XLogP of 0.70, 10 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-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 6449358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).