About 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine
5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine (PubChem CID 66757981) has the molecular formula C33H38N4O6
and a molecular weight of 586.69 g/mol. Its IUPAC name is 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine.
Molecular Properties
| Compound Name | 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine |
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| PubChem CID | 66757981 |
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| Molecular Formula | C33H38N4O6 |
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| Molecular Weight | 586.69 g/mol |
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| Exact Mass | 586.28 |
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| IUPAC Name | 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine |
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| SMILES | CCCCn1c(-c2ccccc2)nc(C(=O)O)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CNC |
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| InChI | InChI=1S/C31H31N3O6.C2H7N/c1-2-3-13-34-24(29(31(35)36)32-30(34)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)39-19-37-25)17-22-10-12-26-28(15-22)40-20-38-26;1-3-2/h4-12,14-15H,2-3,13,16-20H2,1H3,(H,35,36);3H,1-2H3 |
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| InChIKey | MRCWMOPXGPHGQF-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 107.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.69 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?
The IUPAC name of 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine (CID 66757981) is 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?
The canonical SMILES for 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine is CCCCn1c(-c2ccccc2)nc(C(=O)O)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CNC.
What is the InChIKey of 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?
The InChIKey is MRCWMOPXGPHGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6.C2H7N/c1-2-3-13-34-24(29(31(35)36)32-30(34)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)39-19-37-25)17-22-10-12-26-28(15-22)40-20-38-26;1-3-2/h4-12,14-15H,2-3,13,16-20H2,1H3,(H,35,36);3H,1-2H3.
What are the key properties of 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine?
5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine has a molecular weight of 586.69 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 66757981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).