About bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide
bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 6446461) has the molecular formula C35H43N5O10
and a molecular weight of 693.75 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide.
Molecular Properties
| Compound Name | bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide |
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| PubChem CID | 6446461 |
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| Molecular Formula | C35H43N5O10 |
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| Molecular Weight | 693.75 g/mol |
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| Exact Mass | 693.30 |
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| IUPAC Name | bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide |
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| SMILES | CCCCNC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C27H35N5O2.2C4H4O4/c1-2-3-14-28-27(34)21-31-18-16-30(17-19-31)20-26-29-23-11-7-8-12-24(23)32(26)15-13-25(33)22-9-5-4-6-10-22;2*5-3(6)1-2-4(7)8/h4-12H,2-3,13-21H2,1H3,(H,28,34);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
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| InChIKey | BWGLUJPXEQNMEA-LVEZLNDCSA-N |
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| XLogP | 2.77 |
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| TPSA | 219.67 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 693.75 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide (CID 6446461) is bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is BWGLUJPXEQNMEA-LVEZLNDCSA-N. The full InChI is InChI=1S/C27H35N5O2.2C4H4O4/c1-2-3-14-28-27(34)21-31-18-16-30(17-19-31)20-26-29-23-11-7-8-12-24(23)32(26)15-13-25(33)22-9-5-4-6-10-22;2*5-3(6)1-2-4(7)8/h4-12H,2-3,13-21H2,1H3,(H,28,34);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide?
bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 693.75 g/mol, XLogP of 2.77, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 6446461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).