About 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride (PubChem CID 44590621) has the molecular formula C32H44Cl2N4O2
and a molecular weight of 587.64 g/mol. Its IUPAC name is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride.
Molecular Properties
| Compound Name | 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride |
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| PubChem CID | 44590621 |
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| Molecular Formula | C32H44Cl2N4O2 |
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| Molecular Weight | 587.64 g/mol |
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| Exact Mass | 586.28 |
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| IUPAC Name | 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride |
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| SMILES | COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1.Cl.Cl |
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| InChI | InChI=1S/C32H42N4O2.2ClH/c1-22(2)26-19-25(33)20-27(23(3)4)30(26)35-31(37)34-21-32(24-11-7-6-8-12-24)15-17-36(18-16-32)28-13-9-10-14-29(28)38-5;;/h6-14,19-20,22-23H,15-18,21,33H2,1-5H3,(H2,34,35,37);2*1H |
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| InChIKey | XVEFKGDFZMTCFA-UHFFFAOYSA-N |
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| XLogP | 7.73 |
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| TPSA | 79.62 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.64 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride?
The IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride (CID 44590621) is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride.
What is the SMILES notation for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride?
The canonical SMILES for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride is COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride?
The InChIKey is XVEFKGDFZMTCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2.2ClH/c1-22(2)26-19-25(33)20-27(23(3)4)30(26)35-31(37)34-21-32(24-11-7-6-8-12-24)15-17-36(18-16-32)28-13-9-10-14-29(28)38-5;;/h6-14,19-20,22-23H,15-18,21,33H2,1-5H3,(H2,34,35,37);2*1H.
What are the key properties of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride?
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride has a molecular weight of 587.64 g/mol, XLogP of 7.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride is sourced from PubChem (CID 44590621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).