About N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide
N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide (PubChem CID 143677164) has the molecular formula C30H35N5O2
and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide.
Molecular Properties
| Compound Name | N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide |
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| PubChem CID | 143677164 |
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| Molecular Formula | C30H35N5O2 |
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| Molecular Weight | 497.64 g/mol |
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| Exact Mass | 497.28 |
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| IUPAC Name | N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide |
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| SMILES | CCCC/C(=N/N(C)c1ccccc1)N(C=O)Cc1ccc(-c2ccccc2/C(=N/CC)NC=O)cc1 |
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| InChI | InChI=1S/C30H35N5O2/c1-4-6-16-29(33-34(3)26-12-8-7-9-13-26)35(23-37)21-24-17-19-25(20-18-24)27-14-10-11-15-28(27)30(31-5-2)32-22-36/h7-15,17-20,22-23H,4-6,16,21H2,1-3H3,(H,31,32,36)/b33-29- |
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| InChIKey | WRBYKJBTQBAOQX-IYOYZZHUSA-N |
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| XLogP | 5.46 |
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| TPSA | 77.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 497.64 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
The IUPAC name of N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide (CID 143677164) is N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide.
What is the SMILES notation for N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
The canonical SMILES for N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide is CCCC/C(=N/N(C)c1ccccc1)N(C=O)Cc1ccc(-c2ccccc2/C(=N/CC)NC=O)cc1.
What is the InChIKey of N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
The InChIKey is WRBYKJBTQBAOQX-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-4-6-16-29(33-34(3)26-12-8-7-9-13-26)35(23-37)21-24-17-19-25(20-18-24)27-14-10-11-15-28(27)30(31-5-2)32-22-36/h7-15,17-20,22-23H,4-6,16,21H2,1-3H3,(H,31,32,36)/b33-29-.
What are the key properties of N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide has a molecular weight of 497.64 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[2-[4-[[[(Z)-C-butyl-N-(N-methylanilino)carbonimidoyl]-formylamino]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide is sourced from PubChem (CID 143677164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).