About methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate
methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate (PubChem CID 44534527) has the molecular formula C30H34Cl2N4O3
and a molecular weight of 569.53 g/mol. Its IUPAC name is methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate |
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| PubChem CID | 44534527 |
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| Molecular Formula | C30H34Cl2N4O3 |
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| Molecular Weight | 569.53 g/mol |
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| Exact Mass | 568.20 |
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| IUPAC Name | methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate |
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| SMILES | COC(=O)Cn1c(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21 |
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| InChI | InChI=1S/C30H34Cl2N4O3/c1-39-29(38)20-36-27-5-3-2-4-26(27)33-30(36)23-12-14-34(15-13-23)19-22-10-16-35(17-11-22)28(37)9-7-21-6-8-24(31)25(32)18-21/h2-9,18,22-23H,10-17,19-20H2,1H3/b9-7+ |
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| InChIKey | YSBMLXBYGIDWLG-VQHVLOKHSA-N |
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| XLogP | 5.65 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.53 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate (CID 44534527) is methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
The InChIKey is YSBMLXBYGIDWLG-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-39-29(38)20-36-27-5-3-2-4-26(27)33-30(36)23-12-14-34(15-13-23)19-22-10-16-35(17-11-22)28(37)9-7-21-6-8-24(31)25(32)18-21/h2-9,18,22-23H,10-17,19-20H2,1H3/b9-7+.
What are the key properties of methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate has a molecular weight of 569.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 44534527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).