About (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane (PubChem CID 155687588) has the molecular formula C28H48ClF3N4O2
and a molecular weight of 565.17 g/mol. Its IUPAC name is (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane.
Molecular Properties
| Compound Name | (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane |
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| PubChem CID | 155687588 |
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| Molecular Formula | C28H48ClF3N4O2 |
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| Molecular Weight | 565.17 g/mol |
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| Exact Mass | 564.34 |
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| IUPAC Name | (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane |
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| SMILES | C=NC(=N\C(CC)c1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.C=O.CC.CCCOCCC |
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| InChI | InChI=1S/C19H26ClF3N4.C6H14O.C2H6.CH2O/c1-5-15(17(7-3)26-11-20)18(25-4)27-16(6-2)12-8-13(19(21,22)23)10-14(24)9-12;1-3-5-7-6-4-2;2*1-2/h8-10,16,26H,4-7,11,24H2,1-3H3;3-6H2,1-2H3;1-2H3;1H2/b17-15-,27-18-;;; |
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| InChIKey | SIXKZBGKSXHDOQ-WGSISWCLSA-N |
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| XLogP | 8.36 |
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| TPSA | 89.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.17 |
| LogP ≤ 5 | 8.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane?
The IUPAC name of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane (CID 155687588) is (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane.
What is the SMILES notation for (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane?
The canonical SMILES for (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane is C=NC(=N\C(CC)c1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.C=O.CC.CCCOCCC.
What is the InChIKey of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane?
The InChIKey is SIXKZBGKSXHDOQ-WGSISWCLSA-N. The full InChI is InChI=1S/C19H26ClF3N4.C6H14O.C2H6.CH2O/c1-5-15(17(7-3)26-11-20)18(25-4)27-16(6-2)12-8-13(19(21,22)23)10-14(24)9-12;1-3-5-7-6-4-2;2*1-2/h8-10,16,26H,4-7,11,24H2,1-3H3;3-6H2,1-2H3;1-2H3;1H2/b17-15-,27-18-;;;.
What are the key properties of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane?
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane has a molecular weight of 565.17 g/mol, XLogP of 8.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane is sourced from PubChem (CID 155687588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).