About N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 58818086) has the molecular formula C37H40FN3O
and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine.
Molecular Properties
| Compound Name | N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine |
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| PubChem CID | 58818086 |
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| Molecular Formula | C37H40FN3O |
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| Molecular Weight | 561.75 g/mol |
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| Exact Mass | 561.32 |
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| IUPAC Name | N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine |
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| SMILES | CCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1cccc(C)c1)Cc1cccc(OCC)c1 |
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| InChI | InChI=1S/C37H40FN3O/c1-4-6-21-41-35(36(32-18-12-19-33(38)24-32)39-37(41)31-16-8-7-9-17-31)27-40(25-29-14-10-13-28(3)22-29)26-30-15-11-20-34(23-30)42-5-2/h7-20,22-24H,4-6,21,25-27H2,1-3H3 |
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| InChIKey | YEJXKPNDLRDUOI-UHFFFAOYSA-N |
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| XLogP | 9.07 |
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| TPSA | 30.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.75 |
| LogP ≤ 5 | 9.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine (CID 58818086) is N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1cccc(C)c1)Cc1cccc(OCC)c1.
What is the InChIKey of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is YEJXKPNDLRDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O/c1-4-6-21-41-35(36(32-18-12-19-33(38)24-32)39-37(41)31-16-8-7-9-17-31)27-40(25-29-14-10-13-28(3)22-29)26-30-15-11-20-34(23-30)42-5-2/h7-20,22-24H,4-6,21,25-27H2,1-3H3.
What are the key properties of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 561.75 g/mol, XLogP of 9.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 58818086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).