About N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide
N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide (PubChem CID 143194811) has the molecular formula C30H36ClFN6O2
and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide |
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| PubChem CID | 143194811 |
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| Molecular Formula | C30H36ClFN6O2 |
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| Molecular Weight | 567.11 g/mol |
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| Exact Mass | 566.26 |
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| IUPAC Name | N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(/C(=N/C)Nc2ccc(F)c(Cl)c2)c(N=C)cc1C#CC(C)(C)N1CCN(CCOC)CC1 |
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| InChI | InChI=1S/C30H36ClFN6O2/c1-7-28(39)36-26-20-23(29(34-5)35-22-8-9-25(32)24(31)19-22)27(33-4)18-21(26)10-11-30(2,3)38-14-12-37(13-15-38)16-17-40-6/h7-9,18-20H,1,4,12-17H2,2-3,5-6H3,(H,34,35)(H,36,39) |
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| InChIKey | UYGDAXXBTRDNSL-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 81.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.11 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide (CID 143194811) is N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(/C(=N/C)Nc2ccc(F)c(Cl)c2)c(N=C)cc1C#CC(C)(C)N1CCN(CCOC)CC1.
What is the InChIKey of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
The InChIKey is UYGDAXXBTRDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O2/c1-7-28(39)36-26-20-23(29(34-5)35-22-8-9-25(32)24(31)19-22)27(33-4)18-21(26)10-11-30(2,3)38-14-12-37(13-15-38)16-17-40-6/h7-9,18-20H,1,4,12-17H2,2-3,5-6H3,(H,34,35)(H,36,39).
What are the key properties of N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide?
N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide has a molecular weight of 567.11 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N-(3-chloro-4-fluorophenyl)-N'-methylcarbamimidoyl]-2-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]-4-(methylideneamino)phenyl]prop-2-enamide is sourced from PubChem (CID 143194811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).