About 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one
1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166115692) has the molecular formula C20H36N4O
and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 166115692 |
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| Molecular Formula | C20H36N4O |
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| Molecular Weight | 348.54 g/mol |
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| Exact Mass | 348.29 |
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| IUPAC Name | 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CNCCC1(CCN(C)C(C(=C)N)C(C)C)CCN(C(=O)C=C)C1 |
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| InChI | InChI=1S/C20H36N4O/c1-7-18(25)24-14-11-20(15-24,9-12-22-8-2)10-13-23(6)19(16(3)4)17(5)21/h7-8,16,19,22H,1-2,5,9-15,21H2,3-4,6H3 |
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| InChIKey | HLZIOQNXWNVQDH-UHFFFAOYSA-N |
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| XLogP | 2.33 |
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| TPSA | 61.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 25 |
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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 | 348.54 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166115692) is 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CNCCC1(CCN(C)C(C(=C)N)C(C)C)CCN(C(=O)C=C)C1.
What is the InChIKey of 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HLZIOQNXWNVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-7-18(25)24-14-11-20(15-24,9-12-22-8-2)10-13-23(6)19(16(3)4)17(5)21/h7-8,16,19,22H,1-2,5,9-15,21H2,3-4,6H3.
What are the key properties of 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 348.54 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).