About potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine
potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine (PubChem CID 157492757) has the molecular formula C28H57KN6O2
and a molecular weight of 548.90 g/mol. Its IUPAC name is potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine.
Molecular Properties
| Compound Name | potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine |
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| PubChem CID | 157492757 |
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| Molecular Formula | C28H57KN6O2 |
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| Molecular Weight | 548.90 g/mol |
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| Exact Mass | 548.42 |
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| IUPAC Name | potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine |
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| SMILES | CN1CCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1.CNC1CCCC(N2CCN(C)CC2)C1.[H-].[K+] |
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| InChI | InChI=1S/C16H31N3O2.C12H25N3.K.H/c1-16(2,3)21-15(20)17-13-6-5-7-14(12-13)19-10-8-18(4)9-11-19;1-13-11-4-3-5-12(10-11)15-8-6-14(2)7-9-15;;/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3;;/q;;+1;-1 |
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| InChIKey | UQBJUVNVQKTMJZ-UHFFFAOYSA-N |
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| XLogP | -0.05 |
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| TPSA | 63.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.90 |
| LogP ≤ 5 | -0.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine?
The IUPAC name of potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine (CID 157492757) is potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine.
What is the SMILES notation for potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine?
The canonical SMILES for potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine is CN1CCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1.CNC1CCCC(N2CCN(C)CC2)C1.[H-].[K+].
What is the InChIKey of potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine?
The InChIKey is UQBJUVNVQKTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.C12H25N3.K.H/c1-16(2,3)21-15(20)17-13-6-5-7-14(12-13)19-10-8-18(4)9-11-19;1-13-11-4-3-5-12(10-11)15-8-6-14(2)7-9-15;;/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3;;/q;;+1;-1.
What are the key properties of potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine?
potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine has a molecular weight of 548.90 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 157492757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).