About [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate (PubChem CID 155810201) has the molecular formula C35H44N2O4
and a molecular weight of 556.75 g/mol. Its IUPAC name is [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate.
Molecular Properties
| Compound Name | [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate |
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| PubChem CID | 155810201 |
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| Molecular Formula | C35H44N2O4 |
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| Molecular Weight | 556.75 g/mol |
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| Exact Mass | 556.33 |
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| IUPAC Name | [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate |
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| SMILES | CCCCNC(=O)Oc1ccc(/C(=C(/C)Cc2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C35H44N2O4/c1-4-5-21-36-35(38)41-33-19-13-30(14-20-33)34(27(2)26-28-9-15-31(39-3)16-10-28)29-11-17-32(18-12-29)40-25-24-37-22-7-6-8-23-37/h9-20H,4-8,21-26H2,1-3H3,(H,36,38)/b34-27- |
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| InChIKey | OFHYUTDVINPTBR-YLHCSOALSA-N |
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| XLogP | 7.51 |
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| TPSA | 60.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.75 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate?
The IUPAC name of [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate (CID 155810201) is [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate?
The canonical SMILES for [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1ccc(/C(=C(/C)Cc2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate?
The InChIKey is OFHYUTDVINPTBR-YLHCSOALSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-4-5-21-36-35(38)41-33-19-13-30(14-20-33)34(27(2)26-28-9-15-31(39-3)16-10-28)29-11-17-32(18-12-29)40-25-24-37-22-7-6-8-23-37/h9-20H,4-8,21-26H2,1-3H3,(H,36,38)/b34-27-.
What are the key properties of [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate?
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate has a molecular weight of 556.75 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 155810201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).