About 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane
3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane (PubChem CID 164601404) has the molecular formula C33H40N4O4
and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane.
Molecular Properties
| Compound Name | 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane |
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| PubChem CID | 164601404 |
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| Molecular Formula | C33H40N4O4 |
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| Molecular Weight | 556.71 g/mol |
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| Exact Mass | 556.30 |
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| IUPAC Name | 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane |
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| SMILES | C1COC1.CN1CCN(Cc2nc3ccc(C(=O)O)cc3n2C)CC1.Cc1ccc(Cc2cccc(C=O)c2)cc1 |
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| InChI | InChI=1S/C15H20N4O2.C15H14O.C3H6O/c1-17-5-7-19(8-6-17)10-14-16-12-4-3-11(15(20)21)9-13(12)18(14)2;1-12-5-7-13(8-6-12)9-14-3-2-4-15(10-14)11-16;1-2-4-3-1/h3-4,9H,5-8,10H2,1-2H3,(H,20,21);2-8,10-11H,9H2,1H3;1-3H2 |
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| InChIKey | HEGBHVGIHHJCRP-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 87.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.71 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane?
The IUPAC name of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane (CID 164601404) is 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane.
What is the SMILES notation for 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane?
The canonical SMILES for 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane is C1COC1.CN1CCN(Cc2nc3ccc(C(=O)O)cc3n2C)CC1.Cc1ccc(Cc2cccc(C=O)c2)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane?
The InChIKey is HEGBHVGIHHJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C15H14O.C3H6O/c1-17-5-7-19(8-6-17)10-14-16-12-4-3-11(15(20)21)9-13(12)18(14)2;1-12-5-7-13(8-6-12)9-14-3-2-4-15(10-14)11-16;1-2-4-3-1/h3-4,9H,5-8,10H2,1-2H3,(H,20,21);2-8,10-11H,9H2,1H3;1-3H2.
What are the key properties of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane?
3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane has a molecular weight of 556.71 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane is sourced from PubChem (CID 164601404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).