5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol

C23H31FN3O2+ — CID 135774385

IUPAC5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/C[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c(O)c1
InChIInChI=1S/C23H30FN3O2/c1-3-26(4-2)21-10-7-19(23(28)15-21)16-25-17-22(27-11-13-29-14-12-27)18-5-8-20(24)9-6-18/h5-10,15-16,22,28H,3-4,11-14,17H2,1-2H3/p+1/b25-16+/t22-/m0/s1
InChIKeyXTUHPKQOSOODJW-LWROZRRASA-O
MW400.52 g/mol
LogP2.45
Rot. Bonds8

About 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol

5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol (PubChem CID 135774385) has the molecular formula C23H31FN3O2+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
PubChem CID135774385
Molecular FormulaC23H31FN3O2+
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/C[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c(O)c1
InChIInChI=1S/C23H30FN3O2/c1-3-26(4-2)21-10-7-19(23(28)15-21)16-25-17-22(27-11-13-29-14-12-27)18-5-8-20(24)9-6-18/h5-10,15-16,22,28H,3-4,11-14,17H2,1-2H3/p+1/b25-16+/t22-/m0/s1
InChIKeyXTUHPKQOSOODJW-LWROZRRASA-O
XLogP2.45
TPSA49.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol (CID 135774385) is 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol is CCN(CC)c1ccc(/C=N/C[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
The InChIKey is XTUHPKQOSOODJW-LWROZRRASA-O. The full InChI is InChI=1S/C23H30FN3O2/c1-3-26(4-2)21-10-7-19(23(28)15-21)16-25-17-22(27-11-13-29-14-12-27)18-5-8-20(24)9-6-18/h5-10,15-16,22,28H,3-4,11-14,17H2,1-2H3/p+1/b25-16+/t22-/m0/s1.
What are the key properties of 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol has a molecular weight of 400.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135774385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).