About (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone
(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone (PubChem CID 162762920) has the molecular formula C27H40ClF2N3O2
and a molecular weight of 512.09 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone.
Molecular Properties
| Compound Name | (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone |
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| PubChem CID | 162762920 |
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| Molecular Formula | C27H40ClF2N3O2 |
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| Molecular Weight | 512.09 g/mol |
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| Exact Mass | 511.28 |
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| IUPAC Name | (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone |
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| SMILES | C=NC(=N\Cc1cccc(C(F)(F)CC)c1)/C(CC)=C(/CC)NCCl.CC(=O)C1(C)CCOCC1 |
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| InChI | InChI=1S/C19H26ClF2N3.C8H14O2/c1-5-16(17(6-2)25-13-20)18(23-4)24-12-14-9-8-10-15(11-14)19(21,22)7-3;1-7(9)8(2)3-5-10-6-4-8/h8-11,25H,4-7,12-13H2,1-3H3;3-6H2,1-2H3/b17-16-,24-18-; |
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| InChIKey | MBRNFCQUKPTOLB-ULVIIGIVSA-N |
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| XLogP | 7.04 |
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| TPSA | 63.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.09 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone?
The IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone (CID 162762920) is (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone.
What is the SMILES notation for (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone?
The canonical SMILES for (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone is C=NC(=N\Cc1cccc(C(F)(F)CC)c1)/C(CC)=C(/CC)NCCl.CC(=O)C1(C)CCOCC1.
What is the InChIKey of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone?
The InChIKey is MBRNFCQUKPTOLB-ULVIIGIVSA-N. The full InChI is InChI=1S/C19H26ClF2N3.C8H14O2/c1-5-16(17(6-2)25-13-20)18(23-4)24-12-14-9-8-10-15(11-14)19(21,22)7-3;1-7(9)8(2)3-5-10-6-4-8/h8-11,25H,4-7,12-13H2,1-3H3;3-6H2,1-2H3/b17-16-,24-18-;.
What are the key properties of (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone?
(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone has a molecular weight of 512.09 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone is sourced from PubChem (CID 162762920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).