About N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane
N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane (PubChem CID 145294589) has the molecular formula C20H36N4O2
and a molecular weight of 364.53 g/mol. Its IUPAC name is N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane.
Molecular Properties
| Compound Name | N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane |
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| PubChem CID | 145294589 |
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| Molecular Formula | C20H36N4O2 |
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| Molecular Weight | 364.53 g/mol |
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| Exact Mass | 364.28 |
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| IUPAC Name | N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane |
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| SMILES | CC.CCCOCC(C)Oc1nc(C)c(NCN(C)CC)cc1C#CN |
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| InChI | InChI=1S/C18H30N4O2.C2H6/c1-6-10-23-12-14(3)24-18-16(8-9-19)11-17(15(4)21-18)20-13-22(5)7-2;1-2/h11,14,20H,6-7,10,12-13,19H2,1-5H3;1-2H3 |
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| InChIKey | AJFGKDDIEMMUJM-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 72.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 26 |
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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 | 364.53 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane?
The IUPAC name of N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane (CID 145294589) is N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane.
What is the SMILES notation for N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane?
The canonical SMILES for N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane is CC.CCCOCC(C)Oc1nc(C)c(NCN(C)CC)cc1C#CN.
What is the InChIKey of N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane?
The InChIKey is AJFGKDDIEMMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.C2H6/c1-6-10-23-12-14(3)24-18-16(8-9-19)11-17(15(4)21-18)20-13-22(5)7-2;1-2/h11,14,20H,6-7,10,12-13,19H2,1-5H3;1-2H3.
What are the key properties of N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane?
N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane has a molecular weight of 364.53 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoethynyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-ethyl-N'-methylmethanediamine;ethane is sourced from PubChem (CID 145294589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).