About N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide
N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide (PubChem CID 162526797) has the molecular formula C27H35N5O3
and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide |
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| PubChem CID | 162526797 |
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| Molecular Formula | C27H35N5O3 |
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| Molecular Weight | 477.61 g/mol |
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| Exact Mass | 477.27 |
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| IUPAC Name | N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide |
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| SMILES | [H]/N=C(\C(=O)NC1CCC(N(C)CCOC)CC1)c1cc(-c2cccc(NC(=O)C=C)c2)ccc1N |
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| InChI | InChI=1S/C27H35N5O3/c1-4-25(33)30-21-7-5-6-18(16-21)19-8-13-24(28)23(17-19)26(29)27(34)31-20-9-11-22(12-10-20)32(2)14-15-35-3/h4-8,13,16-17,20,22,29H,1,9-12,14-15,28H2,2-3H3,(H,30,33)(H,31,34)/b29-26- |
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| InChIKey | ZALRTYCNUGYIAI-WCTVFOPTSA-N |
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| XLogP | 3.43 |
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| TPSA | 120.54 Ų |
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| H-Bond Donors | 4 |
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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 | 477.61 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide (CID 162526797) is N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide is [H]/N=C(\C(=O)NC1CCC(N(C)CCOC)CC1)c1cc(-c2cccc(NC(=O)C=C)c2)ccc1N.
What is the InChIKey of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
The InChIKey is ZALRTYCNUGYIAI-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-25(33)30-21-7-5-6-18(16-21)19-8-13-24(28)23(17-19)26(29)27(34)31-20-9-11-22(12-10-20)32(2)14-15-35-3/h4-8,13,16-17,20,22,29H,1,9-12,14-15,28H2,2-3H3,(H,30,33)(H,31,34)/b29-26-.
What are the key properties of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide has a molecular weight of 477.61 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162526797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).