About acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide
acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide (PubChem CID 144547241) has the molecular formula C26H40N6O
and a molecular weight of 452.65 g/mol. Its IUPAC name is acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide.
Molecular Properties
| Compound Name | acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide |
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| PubChem CID | 144547241 |
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| Molecular Formula | C26H40N6O |
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| Molecular Weight | 452.65 g/mol |
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| Exact Mass | 452.33 |
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| IUPAC Name | acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide |
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| SMILES | C#C.C#C.C/N=C(\C)N.CC.CNCCn1cc(-c2ccc3c(c2)CCCN3C(C)=O)cn1 |
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| InChI | InChI=1S/C17H22N4O.C3H8N2.C2H6.2C2H2/c1-13(22)21-8-3-4-15-10-14(5-6-17(15)21)16-11-19-20(12-16)9-7-18-2;1-3(4)5-2;3*1-2/h5-6,10-12,18H,3-4,7-9H2,1-2H3;1-2H3,(H2,4,5);1-2H3;2*1-2H |
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| InChIKey | BKNWCOUGJSXRFL-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 88.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 452.65 |
| LogP ≤ 5 | 3.59 |
| 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 acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
The IUPAC name of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide (CID 144547241) is acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide.
What is the SMILES notation for acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
The canonical SMILES for acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide is C#C.C#C.C/N=C(\C)N.CC.CNCCn1cc(-c2ccc3c(c2)CCCN3C(C)=O)cn1.
What is the InChIKey of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
The InChIKey is BKNWCOUGJSXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.C3H8N2.C2H6.2C2H2/c1-13(22)21-8-3-4-15-10-14(5-6-17(15)21)16-11-19-20(12-16)9-7-18-2;1-3(4)5-2;3*1-2/h5-6,10-12,18H,3-4,7-9H2,1-2H3;1-2H3,(H2,4,5);1-2H3;2*1-2H.
What are the key properties of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide has a molecular weight of 452.65 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide is sourced from PubChem (CID 144547241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).