About N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2891932) has the molecular formula C27H28N4O6
and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide |
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| PubChem CID | 2891932 |
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| Molecular Formula | C27H28N4O6 |
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| Molecular Weight | 504.54 g/mol |
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| Exact Mass | 504.20 |
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| IUPAC Name | N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide |
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| SMILES | O=C(NCCCN1CCOCC1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 |
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| InChI | InChI=1S/C27H28N4O6/c32-26(20-6-2-1-3-7-20)29-24(27(33)28-12-5-13-30-14-16-36-17-15-30)19-23-10-11-25(37-23)21-8-4-9-22(18-21)31(34)35/h1-4,6-11,18-19H,5,12-17H2,(H,28,33)(H,29,32)/b24-19- |
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| InChIKey | LXHCSHWACCCVCD-CLCOLTQESA-N |
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| XLogP | 3.46 |
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| TPSA | 126.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.54 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 2891932) is N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCCN1CCOCC1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LXHCSHWACCCVCD-CLCOLTQESA-N. The full InChI is InChI=1S/C27H28N4O6/c32-26(20-6-2-1-3-7-20)29-24(27(33)28-12-5-13-30-14-16-36-17-15-30)19-23-10-11-25(37-23)21-8-4-9-22(18-21)31(34)35/h1-4,6-11,18-19H,5,12-17H2,(H,28,33)(H,29,32)/b24-19-.
What are the key properties of N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 504.54 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).