About N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide
N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide (PubChem CID 134513300) has the molecular formula C29H37N5
and a molecular weight of 455.65 g/mol. Its IUPAC name is N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide.
Molecular Properties
| Compound Name | N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide |
|---|
| PubChem CID | 134513300 |
|---|
| Molecular Formula | C29H37N5 |
|---|
| Molecular Weight | 455.65 g/mol |
|---|
| Exact Mass | 455.30 |
|---|
| IUPAC Name | N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide |
|---|
| SMILES | C=NN/C(=N\CCCC)c1cc(C(=C)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C(C)C |
|---|
| InChI | InChI=1S/C29H37N5/c1-6-7-16-32-29(33-31-5)28-19-26(12-13-27(28)21(2)3)22(4)34-17-14-25(15-18-34)24-10-8-23(20-30)9-11-24/h8-13,19,21,25H,4-7,14-18H2,1-3H3,(H,32,33) |
|---|
| InChIKey | IRAMMTYPSGWHGG-UHFFFAOYSA-N |
|---|
| XLogP | 6.28 |
|---|
| TPSA | 63.78 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 455.65 |
| LogP ≤ 5 | 6.28 |
| 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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide 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 N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide (CID 134513300) is N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide is C=NN/C(=N\CCCC)c1cc(C(=C)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C(C)C.
What is the InChIKey of N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide?
The InChIKey is IRAMMTYPSGWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5/c1-6-7-16-32-29(33-31-5)28-19-26(12-13-27(28)21(2)3)22(4)34-17-14-25(15-18-34)24-10-8-23(20-30)9-11-24/h8-13,19,21,25H,4-7,14-18H2,1-3H3,(H,32,33).
What are the key properties of N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide?
N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide has a molecular weight of 455.65 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-N-(methylideneamino)-2-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 134513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).