About N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine (PubChem CID 67680707) has the molecular formula C36H62ClN5O
and a molecular weight of 616.38 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine.
Molecular Properties
| Compound Name | N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine |
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| PubChem CID | 67680707 |
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| Molecular Formula | C36H62ClN5O |
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| Molecular Weight | 616.38 g/mol |
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| Exact Mass | 615.46 |
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| IUPAC Name | N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine |
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| SMILES | CN1CCC(C(C2CCN(C)CC2)C(CC(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1 |
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| InChI | InChI=1S/C36H62ClN5O/c1-36(2,43-33-9-7-30(37)8-10-33)27-34(35(28-11-19-38(3)20-12-28)29-13-21-39(4)22-14-29)42(31-15-23-40(5)24-16-31)32-17-25-41(6)26-18-32/h7-10,28-29,31-32,34-35H,11-27H2,1-6H3 |
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| InChIKey | YIQHSHABAHJYTM-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 25.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.38 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine (CID 67680707) is N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine is CN1CCC(C(C2CCN(C)CC2)C(CC(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1.
What is the InChIKey of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?
The InChIKey is YIQHSHABAHJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62ClN5O/c1-36(2,43-33-9-7-30(37)8-10-33)27-34(35(28-11-19-38(3)20-12-28)29-13-21-39(4)22-14-29)42(31-15-23-40(5)24-16-31)32-17-25-41(6)26-18-32/h7-10,28-29,31-32,34-35H,11-27H2,1-6H3.
What are the key properties of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?
N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine has a molecular weight of 616.38 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 67680707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).