About tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide
tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide (PubChem CID 109385150) has the molecular formula C22H37IN4O3
and a molecular weight of 532.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide |
|---|
| PubChem CID | 109385150 |
|---|
| Molecular Formula | C22H37IN4O3 |
|---|
| Molecular Weight | 532.47 g/mol |
|---|
| Exact Mass | 532.19 |
|---|
| IUPAC Name | tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide |
|---|
| SMILES | C/N=C(/NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1)N(C)CC1CCOC1.I |
|---|
| InChI | InChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26(6)14-18-9-7-17(8-10-18)13-24-20(23-4)25(5)15-19-11-12-28-16-19;/h7-10,19H,11-16H2,1-6H3,(H,23,24);1H |
|---|
| InChIKey | ASGRKNJTWTUOJM-UHFFFAOYSA-N |
|---|
| XLogP | 3.72 |
|---|
| TPSA | 66.40 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 532.47 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide 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 tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide (CID 109385150) is tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide is C/N=C(/NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide?
The InChIKey is ASGRKNJTWTUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26(6)14-18-9-7-17(8-10-18)13-24-20(23-4)25(5)15-19-11-12-28-16-19;/h7-10,19H,11-16H2,1-6H3,(H,23,24);1H.
What are the key properties of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 109385150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).