About [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate (PubChem CID 155814977) has the molecular formula C37H48N2O4
and a molecular weight of 584.80 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-hexylcarbamate.
Molecular Properties
| Compound Name | [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate |
|---|
| PubChem CID | 155814977 |
|---|
| Molecular Formula | C37H48N2O4 |
|---|
| Molecular Weight | 584.80 g/mol |
|---|
| Exact Mass | 584.36 |
|---|
| IUPAC Name | [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate |
|---|
| SMILES | CCCCCCNC(=O)Oc1ccc(/C(=C(/C)Cc2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1 |
|---|
| InChI | InChI=1S/C37H48N2O4/c1-4-5-6-8-23-38-37(40)43-35-21-15-32(16-22-35)36(29(2)28-30-11-17-33(41-3)18-12-30)31-13-19-34(20-14-31)42-27-26-39-24-9-7-10-25-39/h11-22H,4-10,23-28H2,1-3H3,(H,38,40)/b36-29- |
|---|
| InChIKey | ORAWGRAPRUVZRM-JTHRFTPNSA-N |
|---|
| XLogP | 8.29 |
|---|
| TPSA | 60.03 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 584.80 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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-hexylcarbamate?
The IUPAC name of [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate (CID 155814977) is [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate.
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-hexylcarbamate?
The canonical SMILES for [4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate is CCCCCCNC(=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-hexylcarbamate?
The InChIKey is ORAWGRAPRUVZRM-JTHRFTPNSA-N. The full InChI is InChI=1S/C37H48N2O4/c1-4-5-6-8-23-38-37(40)43-35-21-15-32(16-22-35)36(29(2)28-30-11-17-33(41-3)18-12-30)31-13-19-34(20-14-31)42-27-26-39-24-9-7-10-25-39/h11-22H,4-10,23-28H2,1-3H3,(H,38,40)/b36-29-.
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-hexylcarbamate?
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate has a molecular weight of 584.80 g/mol, XLogP of 8.29, 15 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-hexylcarbamate is sourced from PubChem (CID 155814977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).