About 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide (PubChem CID 144721557) has the molecular formula C24H29BrCl2N4O
and a molecular weight of 540.33 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide.
Molecular Properties
| Compound Name | 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide |
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| PubChem CID | 144721557 |
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| Molecular Formula | C24H29BrCl2N4O |
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| Molecular Weight | 540.33 g/mol |
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| Exact Mass | 538.09 |
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| IUPAC Name | 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide |
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| SMILES | [H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(C(C)c3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H] |
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| InChI | InChI=1S/C24H29BrCl2N4O/c1-15(17-9-18(26)11-19(27)10-17)30-7-5-24(2,6-8-30)14-32-21-12-22(28)31(23(25)29)13-20(21)16-3-4-16/h9-13,15-16,28-29H,3-8,14H2,1-2H3/b28-22+,29-23+ |
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| InChIKey | DHUAHJPLYGLRKX-UFSUQUSASA-N |
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| XLogP | 6.57 |
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| TPSA | 65.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.33 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
The IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide (CID 144721557) is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide is [H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(C(C)c3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
The InChIKey is DHUAHJPLYGLRKX-UFSUQUSASA-N. The full InChI is InChI=1S/C24H29BrCl2N4O/c1-15(17-9-18(26)11-19(27)10-17)30-7-5-24(2,6-8-30)14-32-21-12-22(28)31(23(25)29)13-20(21)16-3-4-16/h9-13,15-16,28-29H,3-8,14H2,1-2H3/b28-22+,29-23+.
What are the key properties of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide has a molecular weight of 540.33 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide is sourced from PubChem (CID 144721557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).