About 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (PubChem CID 45484139) has the molecular formula C28H45N5O2
and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.
Molecular Properties
| Compound Name | 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea |
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| PubChem CID | 45484139 |
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| Molecular Formula | C28H45N5O2 |
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| Molecular Weight | 483.70 g/mol |
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| Exact Mass | 483.36 |
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| IUPAC Name | 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea |
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| SMILES | CCCCNC(=O)NCc1ccc(CN2C(=O)C(CCC3CCCCC3)(CC(C)C)N=C2N)cc1 |
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| InChI | InChI=1S/C28H45N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h11-14,21-22H,4-10,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35) |
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| InChIKey | CNTBNKNPMIFGMN-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.70 |
| LogP ≤ 5 | 5.09 |
| 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-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The IUPAC name of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (CID 45484139) is 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is CCCCNC(=O)NCc1ccc(CN2C(=O)C(CCC3CCCCC3)(CC(C)C)N=C2N)cc1.
What is the InChIKey of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The InChIKey is CNTBNKNPMIFGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h11-14,21-22H,4-10,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35).
What are the key properties of 1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea has a molecular weight of 483.70 g/mol, XLogP of 5.09, 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-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is sourced from PubChem (CID 45484139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).