About tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate (PubChem CID 20607379) has the molecular formula C36H44N2O4
and a molecular weight of 568.76 g/mol. Its IUPAC name is tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate |
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| PubChem CID | 20607379 |
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| Molecular Formula | C36H44N2O4 |
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| Molecular Weight | 568.76 g/mol |
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| Exact Mass | 568.33 |
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| IUPAC Name | tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate |
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| SMILES | COc1ccc(C2(C(=O)N3CCC(CN(CCc4ccccc4)C(=O)OC(C)(C)C)(c4ccccc4)CC3)CC2)cc1 |
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| InChI | InChI=1S/C36H44N2O4/c1-34(2,3)42-33(40)38(24-19-28-11-7-5-8-12-28)27-35(29-13-9-6-10-14-29)22-25-37(26-23-35)32(39)36(20-21-36)30-15-17-31(41-4)18-16-30/h5-18H,19-27H2,1-4H3 |
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| InChIKey | AEBLPZAGRVMBPF-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.76 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate (CID 20607379) is tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate is COc1ccc(C2(C(=O)N3CCC(CN(CCc4ccccc4)C(=O)OC(C)(C)C)(c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
The InChIKey is AEBLPZAGRVMBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-34(2,3)42-33(40)38(24-19-28-11-7-5-8-12-28)27-35(29-13-9-6-10-14-29)22-25-37(26-23-35)32(39)36(20-21-36)30-15-17-31(41-4)18-16-30/h5-18H,19-27H2,1-4H3.
What are the key properties of tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate has a molecular weight of 568.76 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 20607379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).