About [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate
[5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate (PubChem CID 144905945) has the molecular formula C29H37ClN4O3
and a molecular weight of 525.09 g/mol. Its IUPAC name is [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate.
Molecular Properties
| Compound Name | [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate |
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| PubChem CID | 144905945 |
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| Molecular Formula | C29H37ClN4O3 |
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| Molecular Weight | 525.09 g/mol |
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| Exact Mass | 524.26 |
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| IUPAC Name | [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate |
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| SMILES | C=N/N=C(\OCC1COCC(/C(C(=O)Nc2ccccc2)=C(\C)NC)C1)c1cc(Cl)ccc1CC(C)C |
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| InChI | InChI=1S/C29H37ClN4O3/c1-19(2)13-22-11-12-24(30)15-26(22)29(34-32-5)37-17-21-14-23(18-36-16-21)27(20(3)31-4)28(35)33-25-9-7-6-8-10-25/h6-12,15,19,21,23,31H,5,13-14,16-18H2,1-4H3,(H,33,35)/b27-20-,34-29- |
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| InChIKey | WDSZVEITDDAYGB-WAKRPDMDSA-N |
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| XLogP | 5.70 |
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| TPSA | 84.31 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.09 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate?
The IUPAC name of [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate (CID 144905945) is [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate.
What is the SMILES notation for [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate?
The canonical SMILES for [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate is C=N/N=C(\OCC1COCC(/C(C(=O)Nc2ccccc2)=C(\C)NC)C1)c1cc(Cl)ccc1CC(C)C.
What is the InChIKey of [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate?
The InChIKey is WDSZVEITDDAYGB-WAKRPDMDSA-N. The full InChI is InChI=1S/C29H37ClN4O3/c1-19(2)13-22-11-12-24(30)15-26(22)29(34-32-5)37-17-21-14-23(18-36-16-21)27(20(3)31-4)28(35)33-25-9-7-6-8-10-25/h6-12,15,19,21,23,31H,5,13-14,16-18H2,1-4H3,(H,33,35)/b27-20-,34-29-.
What are the key properties of [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate?
[5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate has a molecular weight of 525.09 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]oxan-3-yl]methyl (1Z)-5-chloro-N-methylidene-2-(2-methylpropyl)benzenecarbohydrazonate is sourced from PubChem (CID 144905945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).