About 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane
2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane (PubChem CID 162431282) has the molecular formula C24H34N6
and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane.
Molecular Properties
| Compound Name | 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane |
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| PubChem CID | 162431282 |
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| Molecular Formula | C24H34N6 |
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| Molecular Weight | 406.58 g/mol |
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| Exact Mass | 406.28 |
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| IUPAC Name | 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane |
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| SMILES | C.[H]/N=C(\N)c1cc([C@H](Nc2ccc(N)c(/C(C)=N/[H])c2)C2CC=CCC2C)ccc1N |
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| InChI | InChI=1S/C23H30N6.CH4/c1-13-5-3-4-6-17(13)22(15-7-9-21(26)19(11-15)23(27)28)29-16-8-10-20(25)18(12-16)14(2)24;/h3-4,7-13,17,22,24,29H,5-6,25-26H2,1-2H3,(H3,27,28);1H4/b24-14+;/t13?,17?,22-;/m0./s1 |
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| InChIKey | FOEMKBOIFOSJTB-ZLJJXKJPSA-N |
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| XLogP | 4.91 |
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| TPSA | 137.79 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 406.58 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
The IUPAC name of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane (CID 162431282) is 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane.
What is the SMILES notation for 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
The canonical SMILES for 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane is C.[H]/N=C(\N)c1cc([C@H](Nc2ccc(N)c(/C(C)=N/[H])c2)C2CC=CCC2C)ccc1N.
What is the InChIKey of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
The InChIKey is FOEMKBOIFOSJTB-ZLJJXKJPSA-N. The full InChI is InChI=1S/C23H30N6.CH4/c1-13-5-3-4-6-17(13)22(15-7-9-21(26)19(11-15)23(27)28)29-16-8-10-20(25)18(12-16)14(2)24;/h3-4,7-13,17,22,24,29H,5-6,25-26H2,1-2H3,(H3,27,28);1H4/b24-14+;/t13?,17?,22-;/m0./s1.
What are the key properties of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane has a molecular weight of 406.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane is sourced from PubChem (CID 162431282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).