About ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride
ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride (PubChem CID 169427304) has the molecular formula C38H53ClN6O3
and a molecular weight of 677.33 g/mol. Its IUPAC name is ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride.
Molecular Properties
| Compound Name | ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride |
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| PubChem CID | 169427304 |
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| Molecular Formula | C38H53ClN6O3 |
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| Molecular Weight | 677.33 g/mol |
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| Exact Mass | 676.39 |
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| IUPAC Name | ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride |
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| SMILES | CCOC(=O)C1CCN(C)CC1.CN1CCC(C(=O)c2nccn2CCc2ccccc2)CC1.Cl.c1ccc(CCn2ccnc2)cc1 |
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| InChI | InChI=1S/C18H23N3O.C11H12N2.C9H17NO2.ClH/c1-20-11-8-16(9-12-20)17(22)18-19-10-14-21(18)13-7-15-5-3-2-4-6-15;1-2-4-11(5-3-1)6-8-13-9-7-12-10-13;1-3-12-9(11)8-4-6-10(2)7-5-8;/h2-6,10,14,16H,7-9,11-13H2,1H3;1-5,7,9-10H,6,8H2;8H,3-7H2,1-2H3;1H |
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| InChIKey | CQHHZJBCJHENIB-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 85.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 677.33 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride?
The IUPAC name of ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride (CID 169427304) is ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride.
What is the SMILES notation for ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride?
The canonical SMILES for ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride is CCOC(=O)C1CCN(C)CC1.CN1CCC(C(=O)c2nccn2CCc2ccccc2)CC1.Cl.c1ccc(CCn2ccnc2)cc1.
What is the InChIKey of ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride?
The InChIKey is CQHHZJBCJHENIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C11H12N2.C9H17NO2.ClH/c1-20-11-8-16(9-12-20)17(22)18-19-10-14-21(18)13-7-15-5-3-2-4-6-15;1-2-4-11(5-3-1)6-8-13-9-7-12-10-13;1-3-12-9(11)8-4-6-10(2)7-5-8;/h2-6,10,14,16H,7-9,11-13H2,1H3;1-5,7,9-10H,6,8H2;8H,3-7H2,1-2H3;1H.
What are the key properties of ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride?
ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride has a molecular weight of 677.33 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylpiperidine-4-carboxylate;(1-methylpiperidin-4-yl)-[1-(2-phenylethyl)imidazol-2-yl]methanone;1-(2-phenylethyl)imidazole;hydrochloride is sourced from PubChem (CID 169427304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).