About methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate
methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 44534678) has the molecular formula C30H30N4O3
and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate |
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| PubChem CID | 44534678 |
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| Molecular Formula | C30H30N4O3 |
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| Molecular Weight | 494.60 g/mol |
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| Exact Mass | 494.23 |
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| IUPAC Name | methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate |
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| SMILES | COC(=O)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C30H30N4O3/c1-37-30(36)24-12-13-26-27(19-24)33-29(32-26)23-10-7-21(8-11-23)9-14-28(35)31-25-15-17-34(18-16-25)20-22-5-3-2-4-6-22/h2-14,19,25H,15-18,20H2,1H3,(H,31,35)(H,32,33)/b14-9+ |
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| InChIKey | QXTPFADSKAPCJN-NTEUORMPSA-N |
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| XLogP | 4.81 |
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| TPSA | 87.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.60 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate (CID 44534678) is methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is QXTPFADSKAPCJN-NTEUORMPSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-37-30(36)24-12-13-26-27(19-24)33-29(32-26)23-10-7-21(8-11-23)9-14-28(35)31-25-15-17-34(18-16-25)20-22-5-3-2-4-6-22/h2-14,19,25H,15-18,20H2,1H3,(H,31,35)(H,32,33)/b14-9+.
What are the key properties of methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 44534678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).