About (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate
(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate (PubChem CID 87482054) has the molecular formula C26H30N4O5
and a molecular weight of 478.55 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate.
Molecular Properties
| Compound Name | (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate |
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| PubChem CID | 87482054 |
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| Molecular Formula | C26H30N4O5 |
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| Molecular Weight | 478.55 g/mol |
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| Exact Mass | 478.22 |
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| IUPAC Name | (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate |
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| SMILES | Cc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC(C=O)CN2CCOC(C)C2)c1 |
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| InChI | InChI=1S/C26H30N4O5/c1-18-4-3-5-20(10-18)17-34-26(32)29-24-7-6-21(22-12-27-28-13-22)11-25(24)35-23(16-31)15-30-8-9-33-19(2)14-30/h3-7,10-13,16,19,23H,8-9,14-15,17H2,1-2H3,(H,27,28)(H,29,32) |
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| InChIKey | VFTJMVHMCBKHLI-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 105.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.55 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The IUPAC name of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate (CID 87482054) is (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate is Cc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC(C=O)CN2CCOC(C)C2)c1.
What is the InChIKey of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The InChIKey is VFTJMVHMCBKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-18-4-3-5-20(10-18)17-34-26(32)29-24-7-6-21(22-12-27-28-13-22)11-25(24)35-23(16-31)15-30-8-9-33-19(2)14-30/h3-7,10-13,16,19,23H,8-9,14-15,17H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 87482054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).