About 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide
5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide (PubChem CID 89321022) has the molecular formula C26H37N5O
and a molecular weight of 435.62 g/mol. Its IUPAC name is 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide.
Molecular Properties
| Compound Name | 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide |
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| PubChem CID | 89321022 |
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| Molecular Formula | C26H37N5O |
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| Molecular Weight | 435.62 g/mol |
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| Exact Mass | 435.30 |
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| IUPAC Name | 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide |
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| SMILES | C#Cc1cccc(/N=C(\N)c2cc(C(C)(C)N(C)CCN(C)C)c(OCC)cc2NC)c1 |
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| InChI | InChI=1S/C26H37N5O/c1-9-19-12-11-13-20(16-19)29-25(27)21-17-22(24(32-10-2)18-23(21)28-5)26(3,4)31(8)15-14-30(6)7/h1,11-13,16-18,28H,10,14-15H2,2-8H3,(H2,27,29) |
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| InChIKey | WYZYFCRMMJRLFI-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 66.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 435.62 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide?
The IUPAC name of 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide (CID 89321022) is 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide.
What is the SMILES notation for 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide?
The canonical SMILES for 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide is C#Cc1cccc(/N=C(\N)c2cc(C(C)(C)N(C)CCN(C)C)c(OCC)cc2NC)c1.
What is the InChIKey of 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide?
The InChIKey is WYZYFCRMMJRLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-9-19-12-11-13-20(16-19)29-25(27)21-17-22(24(32-10-2)18-23(21)28-5)26(3,4)31(8)15-14-30(6)7/h1,11-13,16-18,28H,10,14-15H2,2-8H3,(H2,27,29).
What are the key properties of 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide?
5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide has a molecular weight of 435.62 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide is sourced from PubChem (CID 89321022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).