About N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine
N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine (PubChem CID 177371814) has the molecular formula C25H38N4O2
and a molecular weight of 426.61 g/mol. Its IUPAC name is N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine |
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| PubChem CID | 177371814 |
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| Molecular Formula | C25H38N4O2 |
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| Molecular Weight | 426.61 g/mol |
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| Exact Mass | 426.30 |
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| IUPAC Name | N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine |
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| SMILES | CNCCNCc1cn[nH]c1-c1ccc(OC2CC(OCCC3CCCCC3)C2)cc1 |
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| InChI | InChI=1S/C25H38N4O2/c1-26-12-13-27-17-21-18-28-29-25(21)20-7-9-22(10-8-20)31-24-15-23(16-24)30-14-11-19-5-3-2-4-6-19/h7-10,18-19,23-24,26-27H,2-6,11-17H2,1H3,(H,28,29) |
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| InChIKey | HOTVGBQTCMXBLC-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 71.20 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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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 | 426.61 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine (CID 177371814) is N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cn[nH]c1-c1ccc(OC2CC(OCCC3CCCCC3)C2)cc1.
What is the InChIKey of N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
The InChIKey is HOTVGBQTCMXBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-26-12-13-27-17-21-18-28-29-25(21)20-7-9-22(10-8-20)31-24-15-23(16-24)30-14-11-19-5-3-2-4-6-19/h7-10,18-19,23-24,26-27H,2-6,11-17H2,1H3,(H,28,29).
What are the key properties of N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 426.61 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 177371814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).