About 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea
1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 157332909) has the molecular formula C26H29Cl3N4O2
and a molecular weight of 535.90 g/mol. Its IUPAC name is 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea.
Molecular Properties
| Compound Name | 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea |
|---|
| PubChem CID | 157332909 |
|---|
| Molecular Formula | C26H29Cl3N4O2 |
|---|
| Molecular Weight | 535.90 g/mol |
|---|
| Exact Mass | 534.14 |
|---|
| IUPAC Name | 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea |
|---|
| SMILES | N#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 |
|---|
| InChI | InChI=1S/C26H29Cl3N4O2/c27-17-23(34)15-19-5-1-2-6-20(19)18-33(22-9-13-32(14-10-22)12-4-3-11-30)26(35)31-21-7-8-24(28)25(29)16-21/h1-2,5-8,16,22H,3-4,9-10,12-15,17-18H2,(H,31,35) |
|---|
| InChIKey | QSWLVJAIILCTSE-UHFFFAOYSA-N |
|---|
| XLogP | 6.15 |
|---|
| TPSA | 76.44 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.90 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea 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 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea (CID 157332909) is 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea is N#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is QSWLVJAIILCTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3N4O2/c27-17-23(34)15-19-5-1-2-6-20(19)18-33(22-9-13-32(14-10-22)12-4-3-11-30)26(35)31-21-7-8-24(28)25(29)16-21/h1-2,5-8,16,22H,3-4,9-10,12-15,17-18H2,(H,31,35).
What are the key properties of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea?
1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 535.90 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 157332909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).