About N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 136503522) has the molecular formula C22H23BrN6O3
and a molecular weight of 499.37 g/mol. Its IUPAC name is N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide |
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| PubChem CID | 136503522 |
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| Molecular Formula | C22H23BrN6O3 |
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| Molecular Weight | 499.37 g/mol |
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| Exact Mass | 498.10 |
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| IUPAC Name | N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide |
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| SMILES | CCOc1ccc(C=CC(=O)NC(=NN=C(N)N)NC(=O)C=Cc2ccccc2Br)cc1 |
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| InChI | InChI=1S/C22H23BrN6O3/c1-2-32-17-11-7-15(8-12-17)9-13-19(30)26-22(29-28-21(24)25)27-20(31)14-10-16-5-3-4-6-18(16)23/h3-14H,2H2,1H3,(H4,24,25,28)(H2,26,27,29,30,31) |
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| InChIKey | MURVMAKUIYGIQH-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 144.19 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 499.37 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 136503522) is N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NC(=NN=C(N)N)NC(=O)C=Cc2ccccc2Br)cc1.
What is the InChIKey of N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is MURVMAKUIYGIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c1-2-32-17-11-7-15(8-12-17)9-13-19(30)26-22(29-28-21(24)25)27-20(31)14-10-16-5-3-4-6-18(16)23/h3-14H,2H2,1H3,(H4,24,25,28)(H2,26,27,29,30,31).
What are the key properties of N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 499.37 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136503522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).