About acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 142011375) has the molecular formula C26H33N7O4
and a molecular weight of 507.60 g/mol. Its IUPAC name is acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde.
Molecular Properties
| Compound Name | acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde |
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| PubChem CID | 142011375 |
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| Molecular Formula | C26H33N7O4 |
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| Molecular Weight | 507.60 g/mol |
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| Exact Mass | 507.26 |
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| IUPAC Name | acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde |
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| SMILES | C#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=CN1CCN(C(=O)CN2CCCCCC2=O)CC1 |
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| InChI | InChI=1S/C13H21N3O3.C11H10N4O.C2H2/c17-11-14-6-8-15(9-7-14)13(19)10-16-5-3-1-2-4-12(16)18;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h11H,1-10H2;2-5H,1H3,(H3,13,14,15);1-2H |
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| InChIKey | HMPBKMUKYJWSGG-UHFFFAOYSA-N |
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| XLogP | 1.70 |
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| TPSA | 148.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.60 |
| LogP ≤ 5 | 1.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde (CID 142011375) is acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde is C#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=CN1CCN(C(=O)CN2CCCCCC2=O)CC1.
What is the InChIKey of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is HMPBKMUKYJWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C11H10N4O.C2H2/c17-11-14-6-8-15(9-7-14)13(19)10-16-5-3-1-2-4-12(16)18;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h11H,1-10H2;2-5H,1H3,(H3,13,14,15);1-2H.
What are the key properties of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 507.60 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142011375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).