About (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine
(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine (PubChem CID 67840257) has the molecular formula C26H25N5O5
and a molecular weight of 487.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine |
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| PubChem CID | 67840257 |
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| Molecular Formula | C26H25N5O5 |
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| Molecular Weight | 487.52 g/mol |
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| Exact Mass | 487.19 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine |
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| SMILES | COc1ccc(Cc2cccnc2N/C(N)=N/Cc2ccc(C#N)cc2)cc1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C22H21N5O.C4H4O4/c1-28-20-10-8-16(9-11-20)13-19-3-2-12-25-21(19)27-22(24)26-15-18-6-4-17(14-23)5-7-18;5-3(6)1-2-4(7)8/h2-12H,13,15H2,1H3,(H3,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | CJIXIABQBOOVSZ-BTJKTKAUSA-N |
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| XLogP | 3.19 |
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| TPSA | 170.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 487.52 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine (CID 67840257) is (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine is COc1ccc(Cc2cccnc2N/C(N)=N/Cc2ccc(C#N)cc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
The InChIKey is CJIXIABQBOOVSZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H21N5O.C4H4O4/c1-28-20-10-8-16(9-11-20)13-19-3-2-12-25-21(19)27-22(24)26-15-18-6-4-17(14-23)5-7-18;5-3(6)1-2-4(7)8/h2-12H,13,15H2,1H3,(H3,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine has a molecular weight of 487.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine is sourced from PubChem (CID 67840257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).