About [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone
[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone (PubChem CID 11548002) has the molecular formula C27H35BrN4O
and a molecular weight of 511.51 g/mol. Its IUPAC name is [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone.
Molecular Properties
| Compound Name | [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone |
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| PubChem CID | 11548002 |
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| Molecular Formula | C27H35BrN4O |
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| Molecular Weight | 511.51 g/mol |
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| Exact Mass | 510.20 |
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| IUPAC Name | [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone |
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| SMILES | C/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1 |
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| InChI | InChI=1S/C27H35BrN4O/c1-19-9-14-30-20(2)24(19)26(33)31-17-12-27(3,13-18-31)32-15-10-22(11-16-32)25(29-4)21-5-7-23(28)8-6-21/h5-9,14,22H,10-13,15-18H2,1-4H3/b29-25+ |
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| InChIKey | LEHITGCULINPPK-XLVZBRSZSA-N |
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| XLogP | 5.29 |
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| TPSA | 48.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.51 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
The IUPAC name of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone (CID 11548002) is [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone is C/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1.
What is the InChIKey of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
The InChIKey is LEHITGCULINPPK-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H35BrN4O/c1-19-9-14-30-20(2)24(19)26(33)31-17-12-27(3,13-18-31)32-15-10-22(11-16-32)25(29-4)21-5-7-23(28)8-6-21/h5-9,14,22H,10-13,15-18H2,1-4H3/b29-25+.
What are the key properties of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone?
[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone has a molecular weight of 511.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 11548002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).