About N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide
N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide (PubChem CID 134315558) has the molecular formula C29H30N4O2
and a molecular weight of 466.59 g/mol. Its IUPAC name is N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide.
Molecular Properties
| Compound Name | N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide |
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| PubChem CID | 134315558 |
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| Molecular Formula | C29H30N4O2 |
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| Molecular Weight | 466.59 g/mol |
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| Exact Mass | 466.24 |
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| IUPAC Name | N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide |
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| SMILES | C/C(N/C(=C(/Cc1ccccc1)C1=CC(=O)CCC1)N(N)C=O)=C(/C)c1ccc2ncccc2c1 |
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| InChI | InChI=1S/C29H30N4O2/c1-20(23-13-14-28-25(17-23)11-7-15-31-28)21(2)32-29(33(30)19-34)27(16-22-8-4-3-5-9-22)24-10-6-12-26(35)18-24/h3-5,7-9,11,13-15,17-19,32H,6,10,12,16,30H2,1-2H3/b21-20+,29-27+ |
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| InChIKey | KIJWBZHBBZOARF-CSNJMFOTSA-N |
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| XLogP | 5.04 |
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| TPSA | 88.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 466.59 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide?
The IUPAC name of N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide (CID 134315558) is N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide.
What is the SMILES notation for N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide?
The canonical SMILES for N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide is C/C(N/C(=C(/Cc1ccccc1)C1=CC(=O)CCC1)N(N)C=O)=C(/C)c1ccc2ncccc2c1.
What is the InChIKey of N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide?
The InChIKey is KIJWBZHBBZOARF-CSNJMFOTSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20(23-13-14-28-25(17-23)11-7-15-31-28)21(2)32-29(33(30)19-34)27(16-22-8-4-3-5-9-22)24-10-6-12-26(35)18-24/h3-5,7-9,11,13-15,17-19,32H,6,10,12,16,30H2,1-2H3/b21-20+,29-27+.
What are the key properties of N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide?
N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide has a molecular weight of 466.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[(E)-2-(3-oxocyclohexen-1-yl)-3-phenyl-1-[[(E)-3-quinolin-6-ylbut-2-en-2-yl]amino]prop-1-enyl]formamide is sourced from PubChem (CID 134315558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).