About N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2131972) has the molecular formula C26H28N4O5
and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide |
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| PubChem CID | 2131972 |
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| Molecular Formula | C26H28N4O5 |
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| Molecular Weight | 476.53 g/mol |
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| Exact Mass | 476.21 |
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| IUPAC Name | N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1 |
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| InChI | InChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17- |
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| InChIKey | QFOLMPFZCVBCTJ-QJOMJCCJSA-N |
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| XLogP | 4.00 |
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| TPSA | 117.72 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.53 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2131972) is N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1.
What is the InChIKey of N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is QFOLMPFZCVBCTJ-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17-.
What are the key properties of N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 476.53 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2131972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).