About N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide
N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide (PubChem CID 45271884) has the molecular formula C31H33N5O3
and a molecular weight of 523.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide.
Molecular Properties
| Compound Name | N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide |
|---|
| PubChem CID | 45271884 |
|---|
| Molecular Formula | C31H33N5O3 |
|---|
| Molecular Weight | 523.64 g/mol |
|---|
| Exact Mass | 523.26 |
|---|
| IUPAC Name | N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide |
|---|
| SMILES | CC(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21 |
|---|
| InChI | InChI=1S/C31H33N5O3/c1-21(2)17-18-35-27-12-8-6-10-25(27)32-28(35)19-36-26-11-7-5-9-24(26)29(31(36)38)33-39-20-22-13-15-23(16-14-22)30(37)34(3)4/h5-16,21H,17-20H2,1-4H3/b33-29+ |
|---|
| InChIKey | MURVNWOWQHYFOJ-XPXRSFDGSA-N |
|---|
| XLogP | 5.25 |
|---|
| TPSA | 80.03 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 523.64 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide 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,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide (CID 45271884) is N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide is CC(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
The InChIKey is MURVNWOWQHYFOJ-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21(2)17-18-35-27-12-8-6-10-25(27)32-28(35)19-36-26-11-7-5-9-24(26)29(31(36)38)33-39-20-22-13-15-23(16-14-22)30(37)34(3)4/h5-16,21H,17-20H2,1-4H3/b33-29+.
What are the key properties of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide is sourced from PubChem (CID 45271884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).