About N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide (PubChem CID 163877068) has the molecular formula C18H23N5
and a molecular weight of 309.42 g/mol. Its IUPAC name is N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide.
Molecular Properties
| Compound Name | N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide |
|---|
| PubChem CID | 163877068 |
|---|
| Molecular Formula | C18H23N5 |
|---|
| Molecular Weight | 309.42 g/mol |
|---|
| Exact Mass | 309.20 |
|---|
| IUPAC Name | N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide |
|---|
| SMILES | C#CCN(C(N)=NCN=C(N)C(=C)C)[C@@H]1CCc2ccccc21 |
|---|
| InChI | InChI=1S/C18H23N5/c1-4-11-23(18(20)22-12-21-17(19)13(2)3)16-10-9-14-7-5-6-8-15(14)16/h1,5-8,16H,2,9-12H2,3H3,(H2,19,21)(H2,20,22)/t16-/m1/s1 |
|---|
| InChIKey | PPUUHTFRGKIVKU-MRXNPFEDSA-N |
|---|
| XLogP | 1.81 |
|---|
| TPSA | 80.00 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 23 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 309.42 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide 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'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
The IUPAC name of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide (CID 163877068) is N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide.
What is the SMILES notation for N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
The canonical SMILES for N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide is C#CCN(C(N)=NCN=C(N)C(=C)C)[C@@H]1CCc2ccccc21.
What is the InChIKey of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
The InChIKey is PPUUHTFRGKIVKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N5/c1-4-11-23(18(20)22-12-21-17(19)13(2)3)16-10-9-14-7-5-6-8-15(14)16/h1,5-8,16H,2,9-12H2,3H3,(H2,19,21)(H2,20,22)/t16-/m1/s1.
What are the key properties of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide has a molecular weight of 309.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide is sourced from PubChem (CID 163877068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).