About 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide
4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide (PubChem CID 130380914) has the molecular formula C29H41N3
and a molecular weight of 431.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide |
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| PubChem CID | 130380914 |
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| Molecular Formula | C29H41N3 |
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| Molecular Weight | 431.67 g/mol |
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| Exact Mass | 431.33 |
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| IUPAC Name | 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide |
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| SMILES | [H]/N=C(/N=C(\c1ccc(C(C)(C)C)cc1)N(C)C(C)(C)/C=C\C)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C29H41N3/c1-11-20-29(8,9)32(10)26(22-14-18-24(19-15-22)28(5,6)7)31-25(30)21-12-16-23(17-13-21)27(2,3)4/h11-20,30H,1-10H3/b20-11-,30-25+,31-26+ |
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| InChIKey | HNCNURNYTRREQG-FZFMNWJPSA-N |
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| XLogP | 7.34 |
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| TPSA | 39.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.67 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide?
The IUPAC name of 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide (CID 130380914) is 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide.
What is the SMILES notation for 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide?
The canonical SMILES for 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide is [H]/N=C(/N=C(\c1ccc(C(C)(C)C)cc1)N(C)C(C)(C)/C=C\C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide?
The InChIKey is HNCNURNYTRREQG-FZFMNWJPSA-N. The full InChI is InChI=1S/C29H41N3/c1-11-20-29(8,9)32(10)26(22-14-18-24(19-15-22)28(5,6)7)31-25(30)21-12-16-23(17-13-21)27(2,3)4/h11-20,30H,1-10H3/b20-11-,30-25+,31-26+.
What are the key properties of 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide?
4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide has a molecular weight of 431.67 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(4-tert-butylphenyl)-[methyl-[(Z)-2-methylpent-3-en-2-yl]amino]methylidene]benzenecarboximidamide is sourced from PubChem (CID 130380914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).