About 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane
4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane (PubChem CID 142599155) has the molecular formula C38H54ClN3O3S
and a molecular weight of 668.39 g/mol. Its IUPAC name is 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane.
Molecular Properties
| Compound Name | 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane |
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| PubChem CID | 142599155 |
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| Molecular Formula | C38H54ClN3O3S |
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| Molecular Weight | 668.39 g/mol |
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| Exact Mass | 667.36 |
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| IUPAC Name | 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane |
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| SMILES | CC.NC1CCN(C=O)CC1.Oc1ccc(-c2ccc(Cl)cc2)cc1.c1cc(SN2CCCCC2)ccc1OCC1CCCCC1 |
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| InChI | InChI=1S/C18H27NOS.C12H9ClO.C6H12N2O.C2H6/c1-3-7-16(8-4-1)15-20-17-9-11-18(12-10-17)21-19-13-5-2-6-14-19;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;7-6-1-3-8(5-9)4-2-6;1-2/h9-12,16H,1-8,13-15H2;1-8,14H;5-6H,1-4,7H2;1-2H3 |
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| InChIKey | TZJSGWUBAMLUJH-UHFFFAOYSA-N |
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| XLogP | 9.44 |
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| TPSA | 79.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.39 |
| LogP ≤ 5 | 9.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane?
The IUPAC name of 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane (CID 142599155) is 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane.
What is the SMILES notation for 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane?
The canonical SMILES for 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane is CC.NC1CCN(C=O)CC1.Oc1ccc(-c2ccc(Cl)cc2)cc1.c1cc(SN2CCCCC2)ccc1OCC1CCCCC1.
What is the InChIKey of 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane?
The InChIKey is TZJSGWUBAMLUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS.C12H9ClO.C6H12N2O.C2H6/c1-3-7-16(8-4-1)15-20-17-9-11-18(12-10-17)21-19-13-5-2-6-14-19;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;7-6-1-3-8(5-9)4-2-6;1-2/h9-12,16H,1-8,13-15H2;1-8,14H;5-6H,1-4,7H2;1-2H3.
What are the key properties of 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane?
4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane has a molecular weight of 668.39 g/mol, XLogP of 9.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane is sourced from PubChem (CID 142599155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).