About 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide (PubChem CID 159044191) has the molecular formula C41H64N4O5
and a molecular weight of 692.99 g/mol. Its IUPAC name is 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide.
Molecular Properties
| Compound Name | 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide |
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| PubChem CID | 159044191 |
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| Molecular Formula | C41H64N4O5 |
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| Molecular Weight | 692.99 g/mol |
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| Exact Mass | 692.49 |
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| IUPAC Name | 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide |
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| SMILES | CCN(C)CCCOc1ccc(C2(CN)CCOCC2)cc1.O=C(NC1CCC1)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1 |
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| InChI | InChI=1S/C23H34N2O3.C18H30N2O2/c26-22(24-20-5-3-6-20)23(11-17-27-18-12-23)19-7-9-21(10-8-19)28-16-4-15-25-13-1-2-14-25;1-3-20(2)11-4-12-22-17-7-5-16(6-8-17)18(15-19)9-13-21-14-10-18/h7-10,20H,1-6,11-18H2,(H,24,26);5-8H,3-4,9-15,19H2,1-2H3 |
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| InChIKey | JWLGWFLKYBNQMO-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 98.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.99 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide (CID 159044191) is 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide is CCN(C)CCCOc1ccc(C2(CN)CCOCC2)cc1.O=C(NC1CCC1)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The InChIKey is JWLGWFLKYBNQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3.C18H30N2O2/c26-22(24-20-5-3-6-20)23(11-17-27-18-12-23)19-7-9-21(10-8-19)28-16-4-15-25-13-1-2-14-25;1-3-20(2)11-4-12-22-17-7-5-16(6-8-17)18(15-19)9-13-21-14-10-18/h7-10,20H,1-6,11-18H2,(H,24,26);5-8H,3-4,9-15,19H2,1-2H3.
What are the key properties of 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide has a molecular weight of 692.99 g/mol, XLogP of 5.68, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(aminomethyl)oxan-4-yl]phenoxy]-N-ethyl-N-methylpropan-1-amine;N-cyclobutyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 159044191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).