About (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide
(E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide (PubChem CID 42701751) has the molecular formula C23H30N2O3
and a molecular weight of 382.50 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide |
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| PubChem CID | 42701751 |
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| Molecular Formula | C23H30N2O3 |
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| Molecular Weight | 382.50 g/mol |
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| Exact Mass | 382.23 |
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| IUPAC Name | (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide |
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| SMILES | C=C(C)C1CC=C(CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 |
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| InChI | InChI=1S/C23H30N2O3/c1-17(2)15-24(16-20-5-10-21(11-6-20)18(3)4)23(26)14-9-19-7-12-22(13-8-19)25(27)28/h5,7-9,12-14,17,21H,3,6,10-11,15-16H2,1-2,4H3/b14-9+ |
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| InChIKey | WFUAJBPIUCLPJM-NTEUORMPSA-N |
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| XLogP | 5.40 |
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| TPSA | 63.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 382.50 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide (CID 42701751) is (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide is C=C(C)C1CC=C(CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?
The InChIKey is WFUAJBPIUCLPJM-NTEUORMPSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(2)15-24(16-20-5-10-21(11-6-20)18(3)4)23(26)14-9-19-7-12-22(13-8-19)25(27)28/h5,7-9,12-14,17,21H,3,6,10-11,15-16H2,1-2,4H3/b14-9+.
What are the key properties of (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide?
(E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide has a molecular weight of 382.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-3-(4-nitrophenyl)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 42701751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).