About N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide (PubChem CID 11720171) has the molecular formula C33H39N3O
and a molecular weight of 493.70 g/mol. Its IUPAC name is N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide.
Molecular Properties
| Compound Name | N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide |
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| PubChem CID | 11720171 |
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| Molecular Formula | C33H39N3O |
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| Molecular Weight | 493.70 g/mol |
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| Exact Mass | 493.31 |
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| IUPAC Name | N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide |
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| SMILES | [H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2CCc1ccccc1)N(CC)CC |
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| InChI | InChI=1S/C33H39N3O/c1-3-35(4-2)33(34)24-14-17-29-31(22-24)37-30-13-9-8-12-28(30)32(29)25-20-26-15-16-27(21-25)36(26)19-18-23-10-6-5-7-11-23/h5-14,17,22,25-27,32,34H,3-4,15-16,18-21H2,1-2H3/b34-33- |
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| InChIKey | HNIOUOHQFBHYBG-YHZPTAEISA-N |
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| XLogP | 7.08 |
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| TPSA | 39.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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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 | 493.70 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
The IUPAC name of N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide (CID 11720171) is N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide.
What is the SMILES notation for N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
The canonical SMILES for N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide is [H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2CCc1ccccc1)N(CC)CC.
What is the InChIKey of N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
The InChIKey is HNIOUOHQFBHYBG-YHZPTAEISA-N. The full InChI is InChI=1S/C33H39N3O/c1-3-35(4-2)33(34)24-14-17-29-31(22-24)37-30-13-9-8-12-28(30)32(29)25-20-26-15-16-27(21-25)36(26)19-18-23-10-6-5-7-11-23/h5-14,17,22,25-27,32,34H,3-4,15-16,18-21H2,1-2H3/b34-33-.
What are the key properties of N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide?
N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide has a molecular weight of 493.70 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide is sourced from PubChem (CID 11720171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).