About 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine)
1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) (PubChem CID 159852694) has the molecular formula C44H95N7O3S
and a molecular weight of 802.36 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine).
Molecular Properties
| Compound Name | 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) |
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| PubChem CID | 159852694 |
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| Molecular Formula | C44H95N7O3S |
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| Molecular Weight | 802.36 g/mol |
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| Exact Mass | 801.72 |
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| IUPAC Name | 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) |
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| SMILES | CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1 |
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| InChI | InChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C8H17NO/c1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3 |
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| InChIKey | NQDIGDVTJJXZOS-UHFFFAOYSA-N |
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| XLogP | 7.05 |
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| TPSA | 66.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 802.36 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine)?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) (CID 159852694) is 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine).
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine)?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) is CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine)?
The InChIKey is NQDIGDVTJJXZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S.C9H20N2.2C9H19N.C8H17NO/c1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9/h5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine)?
1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) has a molecular weight of 802.36 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylsulfonylpiperazine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine) is sourced from PubChem (CID 159852694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).