About 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine
4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine (PubChem CID 158933344) has the molecular formula C30H44N4O3
and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine.
Molecular Properties
| Compound Name | 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine |
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| PubChem CID | 158933344 |
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| Molecular Formula | C30H44N4O3 |
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| Molecular Weight | 508.71 g/mol |
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| Exact Mass | 508.34 |
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| IUPAC Name | 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine |
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| SMILES | CNC(=O)c1ccc(C=O)cc1.CNC(=O)c1ccc(CN(C)C2CCCC2)cc1.CNC1CCCC1 |
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| InChI | InChI=1S/C15H22N2O.C9H9NO2.C6H13N/c1-16-15(18)13-9-7-12(8-10-13)11-17(2)14-5-3-4-6-14;1-10-9(12)8-4-2-7(6-11)3-5-8;1-7-6-4-2-3-5-6/h7-10,14H,3-6,11H2,1-2H3,(H,16,18);2-6H,1H3,(H,10,12);6-7H,2-5H2,1H3 |
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| InChIKey | JJINPFUOXLUBCQ-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 90.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.71 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine?
The IUPAC name of 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine (CID 158933344) is 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine.
What is the SMILES notation for 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine?
The canonical SMILES for 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine is CNC(=O)c1ccc(C=O)cc1.CNC(=O)c1ccc(CN(C)C2CCCC2)cc1.CNC1CCCC1.
What is the InChIKey of 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine?
The InChIKey is JJINPFUOXLUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C9H9NO2.C6H13N/c1-16-15(18)13-9-7-12(8-10-13)11-17(2)14-5-3-4-6-14;1-10-9(12)8-4-2-7(6-11)3-5-8;1-7-6-4-2-3-5-6/h7-10,14H,3-6,11H2,1-2H3,(H,16,18);2-6H,1H3,(H,10,12);6-7H,2-5H2,1H3.
What are the key properties of 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine?
4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine has a molecular weight of 508.71 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentyl(methyl)amino]methyl]-N-methylbenzamide;4-formyl-N-methylbenzamide;N-methylcyclopentanamine is sourced from PubChem (CID 158933344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).