About [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
[4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid (PubChem CID 118513033) has the molecular formula C33H37N5O3
and a molecular weight of 551.69 g/mol. Its IUPAC name is [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid.
Molecular Properties
| Compound Name | [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid |
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| PubChem CID | 118513033 |
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| Molecular Formula | C33H37N5O3 |
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| Molecular Weight | 551.69 g/mol |
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| Exact Mass | 551.29 |
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| IUPAC Name | [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid |
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| SMILES | CC(C)(C)NC1CCC(N(C(=O)O)c2cc(/C=C/Cn3nnc4cc(C=O)ccc43)ccc2-c2ccccc2)CC1 |
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| InChI | InChI=1S/C33H37N5O3/c1-33(2,3)34-26-13-15-27(16-14-26)38(32(40)41)31-21-23(11-17-28(31)25-9-5-4-6-10-25)8-7-19-37-30-18-12-24(22-39)20-29(30)35-36-37/h4-12,17-18,20-22,26-27,34H,13-16,19H2,1-3H3,(H,40,41)/b8-7+ |
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| InChIKey | IEXQOZFLWMYRIU-BQYQJAHWSA-N |
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| XLogP | 6.81 |
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| TPSA | 100.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.69 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid (CID 118513033) is [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid is CC(C)(C)NC1CCC(N(C(=O)O)c2cc(/C=C/Cn3nnc4cc(C=O)ccc43)ccc2-c2ccccc2)CC1.
What is the InChIKey of [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
The InChIKey is IEXQOZFLWMYRIU-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-33(2,3)34-26-13-15-27(16-14-26)38(32(40)41)31-21-23(11-17-28(31)25-9-5-4-6-10-25)8-7-19-37-30-18-12-24(22-39)20-29(30)35-36-37/h4-12,17-18,20-22,26-27,34H,13-16,19H2,1-3H3,(H,40,41)/b8-7+.
What are the key properties of [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
[4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid has a molecular weight of 551.69 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)cyclohexyl]-[5-[(E)-3-(5-formylbenzotriazol-1-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).