About acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate
acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate (PubChem CID 143006054) has the molecular formula C36H47N3O4
and a molecular weight of 585.79 g/mol. Its IUPAC name is acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate.
Molecular Properties
| Compound Name | acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate |
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| PubChem CID | 143006054 |
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| Molecular Formula | C36H47N3O4 |
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| Molecular Weight | 585.79 g/mol |
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| Exact Mass | 585.36 |
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| IUPAC Name | acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate |
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| SMILES | C#C.Cc1ccc(C(=O)N(Cc2cccc(CN)c2)C2CCN(CCCCCO)CC2)cc1.O=COCc1ccccc1 |
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| InChI | InChI=1S/C26H37N3O2.C8H8O2.C2H2/c1-21-8-10-24(11-9-21)26(31)29(20-23-7-5-6-22(18-23)19-27)25-12-15-28(16-13-25)14-3-2-4-17-30;9-7-10-6-8-4-2-1-3-5-8;1-2/h5-11,18,25,30H,2-4,12-17,19-20,27H2,1H3;1-5,7H,6H2;1-2H |
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| InChIKey | GBXPXPGJDNTEDB-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 96.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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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 | 585.79 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate?
The IUPAC name of acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate (CID 143006054) is acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate.
What is the SMILES notation for acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate?
The canonical SMILES for acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate is C#C.Cc1ccc(C(=O)N(Cc2cccc(CN)c2)C2CCN(CCCCCO)CC2)cc1.O=COCc1ccccc1.
What is the InChIKey of acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate?
The InChIKey is GBXPXPGJDNTEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2.C8H8O2.C2H2/c1-21-8-10-24(11-9-21)26(31)29(20-23-7-5-6-22(18-23)19-27)25-12-15-28(16-13-25)14-3-2-4-17-30;9-7-10-6-8-4-2-1-3-5-8;1-2/h5-11,18,25,30H,2-4,12-17,19-20,27H2,1H3;1-5,7H,6H2;1-2H.
What are the key properties of acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate?
acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate has a molecular weight of 585.79 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(5-hydroxypentyl)piperidin-4-yl]-4-methylbenzamide;benzyl formate is sourced from PubChem (CID 143006054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).