About methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 172781095) has the molecular formula C32H44ClN3O2
and a molecular weight of 538.18 g/mol. Its IUPAC name is methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate |
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| PubChem CID | 172781095 |
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| Molecular Formula | C32H44ClN3O2 |
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| Molecular Weight | 538.18 g/mol |
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| Exact Mass | 537.31 |
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| IUPAC Name | methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate |
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| SMILES | CCCCC1(C(=O)OC)N=CN(C(C)c2ccccc2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1 |
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| InChI | InChI=1S/C32H44ClN3O2/c1-6-7-21-32(31(37)38-5)30(36(22-34-32)23(2)24-11-9-8-10-12-24)27-15-13-25(14-16-27)29(35(3)4)26-17-19-28(33)20-18-26/h8-12,17-20,22-23,25,27,29-30H,6-7,13-16,21H2,1-5H3 |
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| InChIKey | OGOGQDWGOWDHPZ-UHFFFAOYSA-N |
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| XLogP | 7.32 |
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| TPSA | 45.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 538.18 |
| LogP ≤ 5 | 7.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate (CID 172781095) is methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate is CCCCC1(C(=O)OC)N=CN(C(C)c2ccccc2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.
What is the InChIKey of methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is OGOGQDWGOWDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O2/c1-6-7-21-32(31(37)38-5)30(36(22-34-32)23(2)24-11-9-8-10-12-24)27-15-13-25(14-16-27)29(35(3)4)26-17-19-28(33)20-18-26/h8-12,17-20,22-23,25,27,29-30H,6-7,13-16,21H2,1-5H3.
What are the key properties of methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 538.18 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 172781095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).