About 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea
1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea (PubChem CID 143064470) has the molecular formula C33H43N5O2
and a molecular weight of 541.74 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea.
Molecular Properties
| Compound Name | 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea |
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| PubChem CID | 143064470 |
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| Molecular Formula | C33H43N5O2 |
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| Molecular Weight | 541.74 g/mol |
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| Exact Mass | 541.34 |
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| IUPAC Name | 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea |
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| SMILES | CCC#Cc1ccc(NC(=O)NCc2ccc(CN3C(=O)C(CCCC)(CC4CCCCC4)N=C3N)cc2)cc1 |
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| InChI | InChI=1S/C33H43N5O2/c1-3-5-10-25-17-19-29(20-18-25)36-32(40)35-23-27-13-15-28(16-14-27)24-38-30(39)33(21-6-4-2,37-31(38)34)22-26-11-8-7-9-12-26/h13-20,26H,3-4,6-9,11-12,21-24H2,1-2H3,(H2,34,37)(H2,35,36,40) |
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| InChIKey | ZPRAJUPQJTXANB-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 99.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.74 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea?
The IUPAC name of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea (CID 143064470) is 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea.
What is the SMILES notation for 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea?
The canonical SMILES for 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea is CCC#Cc1ccc(NC(=O)NCc2ccc(CN3C(=O)C(CCCC)(CC4CCCCC4)N=C3N)cc2)cc1.
What is the InChIKey of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea?
The InChIKey is ZPRAJUPQJTXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-3-5-10-25-17-19-29(20-18-25)36-32(40)35-23-27-13-15-28(16-14-27)24-38-30(39)33(21-6-4-2,37-31(38)34)22-26-11-8-7-9-12-26/h13-20,26H,3-4,6-9,11-12,21-24H2,1-2H3,(H2,34,37)(H2,35,36,40).
What are the key properties of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea?
1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea has a molecular weight of 541.74 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-but-1-ynylphenyl)urea is sourced from PubChem (CID 143064470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).