About bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 6446475) has the molecular formula C34H40N6O12
and a molecular weight of 724.72 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide.
Molecular Properties
| Compound Name | bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide |
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| PubChem CID | 6446475 |
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| Molecular Formula | C34H40N6O12 |
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| Molecular Weight | 724.72 g/mol |
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| Exact Mass | 724.27 |
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| IUPAC Name | bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide |
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| SMILES | CC(C)NC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C26H32N6O4.2C4H4O4/c1-19(2)27-26(34)18-30-15-13-29(14-16-30)17-25-28-22-5-3-4-6-23(22)31(25)12-11-24(33)20-7-9-21(10-8-20)32(35)36;2*5-3(6)1-2-4(7)8/h3-10,19H,11-18H2,1-2H3,(H,27,34);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
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| InChIKey | CZSZIWNCPHIICY-LVEZLNDCSA-N |
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| XLogP | 2.28 |
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| TPSA | 262.81 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 724.72 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 6446475) is bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccc([N+](=O)[O-])cc2)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);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is CZSZIWNCPHIICY-LVEZLNDCSA-N. The full InChI is InChI=1S/C26H32N6O4.2C4H4O4/c1-19(2)27-26(34)18-30-15-13-29(14-16-30)17-25-28-22-5-3-4-6-23(22)31(25)12-11-24(33)20-7-9-21(10-8-20)32(35)36;2*5-3(6)1-2-4(7)8/h3-10,19H,11-18H2,1-2H3,(H,27,34);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);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 724.72 g/mol, XLogP of 2.28, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[4-[[1-[3-(4-nitrophenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 6446475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).