About N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline (PubChem CID 4194976) has the molecular formula C29H33F3N4O
and a molecular weight of 510.60 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline.
Molecular Properties
| Compound Name | N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline |
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| PubChem CID | 4194976 |
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| Molecular Formula | C29H33F3N4O |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.26 |
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| IUPAC Name | N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline |
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| SMILES | CCN(CC)c1ccc(C=C2CCC(C=NN=Cc3ccccc3C(F)(F)F)=C2N2CCOCC2)cc1 |
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| InChI | InChI=1S/C29H33F3N4O/c1-3-35(4-2)26-13-9-22(10-14-26)19-23-11-12-25(28(23)36-15-17-37-18-16-36)21-34-33-20-24-7-5-6-8-27(24)29(30,31)32/h5-10,13-14,19-21H,3-4,11-12,15-18H2,1-2H3 |
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| InChIKey | XFVKFAAWZADPNI-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 40.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline (CID 4194976) is N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline is CCN(CC)c1ccc(C=C2CCC(C=NN=Cc3ccccc3C(F)(F)F)=C2N2CCOCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
The InChIKey is XFVKFAAWZADPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O/c1-3-35(4-2)26-13-9-22(10-14-26)19-23-11-12-25(28(23)36-15-17-37-18-16-36)21-34-33-20-24-7-5-6-8-27(24)29(30,31)32/h5-10,13-14,19-21H,3-4,11-12,15-18H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline?
N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline has a molecular weight of 510.60 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline is sourced from PubChem (CID 4194976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).