About 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (PubChem CID 11375895) has the molecular formula C31H49N5O2
and a molecular weight of 523.77 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.
Molecular Properties
| Compound Name | 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea |
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| PubChem CID | 11375895 |
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| Molecular Formula | C31H49N5O2 |
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| Molecular Weight | 523.77 g/mol |
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| Exact Mass | 523.39 |
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| IUPAC Name | 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea |
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| SMILES | CCCCNC(=O)NCc1ccc(CN2C(=O)C(CCC3CCCCC3)(CC3CCCCC3)N=C2N)cc1 |
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| InChI | InChI=1S/C31H49N5O2/c1-2-3-20-33-30(38)34-22-26-14-16-27(17-15-26)23-36-28(37)31(35-29(36)32,21-25-12-8-5-9-13-25)19-18-24-10-6-4-7-11-24/h14-17,24-25H,2-13,18-23H2,1H3,(H2,32,35)(H2,33,34,38) |
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| InChIKey | FXIAVDHDQYLVCR-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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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 | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.77 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The IUPAC name of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (CID 11375895) is 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is CCCCNC(=O)NCc1ccc(CN2C(=O)C(CCC3CCCCC3)(CC3CCCCC3)N=C2N)cc1.
What is the InChIKey of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The InChIKey is FXIAVDHDQYLVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O2/c1-2-3-20-33-30(38)34-22-26-14-16-27(17-15-26)23-36-28(37)31(35-29(36)32,21-25-12-8-5-9-13-25)19-18-24-10-6-4-7-11-24/h14-17,24-25H,2-13,18-23H2,1H3,(H2,32,35)(H2,33,34,38).
What are the key properties of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea has a molecular weight of 523.77 g/mol, XLogP of 6.01, 12 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-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is sourced from PubChem (CID 11375895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).