About (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 164621232) has the molecular formula C31H38N2O4
and a molecular weight of 502.66 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one |
|---|
| PubChem CID | 164621232 |
|---|
| Molecular Formula | C31H38N2O4 |
|---|
| Molecular Weight | 502.66 g/mol |
|---|
| Exact Mass | 502.28 |
|---|
| IUPAC Name | (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one |
|---|
| SMILES | CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC |
|---|
| InChI | InChI=1S/C31H38N2O4/c1-5-33(23-25-10-6-7-11-31(25)36-4)20-8-9-21-37-27-17-18-28(30(35)22-27)29(34)19-14-24-12-15-26(16-13-24)32(2)3/h6-7,10-19,22,35H,5,8-9,20-21,23H2,1-4H3/b19-14+ |
|---|
| InChIKey | CIZLBNISCSSNJN-XMHGGMMESA-N |
|---|
| XLogP | 6.04 |
|---|
| TPSA | 62.24 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.66 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one 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 (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one (CID 164621232) is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one is CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is CIZLBNISCSSNJN-XMHGGMMESA-N. The full InChI is InChI=1S/C31H38N2O4/c1-5-33(23-25-10-6-7-11-31(25)36-4)20-8-9-21-37-27-17-18-28(30(35)22-27)29(34)19-14-24-12-15-26(16-13-24)32(2)3/h6-7,10-19,22,35H,5,8-9,20-21,23H2,1-4H3/b19-14+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 502.66 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 164621232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).