About bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine
bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine (PubChem CID 10459925) has the molecular formula C23H30ClN5O8
and a molecular weight of 539.97 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine |
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| PubChem CID | 10459925 |
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| Molecular Formula | C23H30ClN5O8 |
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| Molecular Weight | 539.97 g/mol |
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| Exact Mass | 539.18 |
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| IUPAC Name | bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine |
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| SMILES | CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C15H22ClN5.2C4H4O4/c1-10(2)21-14-9-12(17)11(16)8-13(14)18-15(21)20-6-4-19(3)5-7-20;2*5-3(6)1-2-4(7)8/h8-10H,4-7,17H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
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| InChIKey | ZEYGAOFLBIEQJQ-SPIKMXEPSA-N |
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| XLogP | 2.03 |
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| TPSA | 199.52 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 539.97 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', '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((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine?
The IUPAC name of bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine (CID 10459925) is bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine is CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine?
The InChIKey is ZEYGAOFLBIEQJQ-SPIKMXEPSA-N. The full InChI is InChI=1S/C15H22ClN5.2C4H4O4/c1-10(2)21-14-9-12(17)11(16)8-13(14)18-15(21)20-6-4-19(3)5-7-20;2*5-3(6)1-2-4(7)8/h8-10H,4-7,17H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine?
bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine has a molecular weight of 539.97 g/mol, XLogP of 2.03, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine is sourced from PubChem (CID 10459925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).