About N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid
N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid (PubChem CID 175045392) has the molecular formula C28H40N6O6S
and a molecular weight of 588.73 g/mol. Its IUPAC name is N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid.
Molecular Properties
| Compound Name | N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid |
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| PubChem CID | 175045392 |
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| Molecular Formula | C28H40N6O6S |
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| Molecular Weight | 588.73 g/mol |
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| Exact Mass | 588.27 |
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| IUPAC Name | N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid |
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| SMILES | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cc1ccc(S(=O)(=O)O)cc1 |
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| InChI | InChI=1S/C21H32N6O3.C7H8O3S/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;1-6-2-4-7(5-3-6)11(8,9)10/h6-10H,4-5,11-17H2,1-3H3;2-5H,1H3,(H,8,9,10) |
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| InChIKey | ADTRFNZXKLFZHX-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 139.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.73 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid (CID 175045392) is N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid is CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid?
The InChIKey is ADTRFNZXKLFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.C7H8O3S/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;1-6-2-4-7(5-3-6)11(8,9)10/h6-10H,4-5,11-17H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid?
N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid has a molecular weight of 588.73 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175045392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).