N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

C22H27F3N2O2 — CID 178183404

IUPACN-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILESCOCCCC/C(=N\OCCNCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N2O2/c1-28-15-6-5-9-21(19-10-12-20(13-11-19)22(23,24)25)27-29-16-14-26-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,26H,5-6,9,14-17H2,1H3/b27-21+
InChIKeyIOHQMKFHRKXLTO-SZXQPVLSSA-N
MW408.46 g/mol
LogP5.03
Rot. Bonds12

About N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine (PubChem CID 178183404) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
PubChem CID178183404
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC NameN-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILESCOCCCC/C(=N\OCCNCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N2O2/c1-28-15-6-5-9-21(19-10-12-20(13-11-19)22(23,24)25)27-29-16-14-26-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,26H,5-6,9,14-17H2,1H3/b27-21+
InChIKeyIOHQMKFHRKXLTO-SZXQPVLSSA-N
XLogP5.03
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fluvoxamine, acetyl
CID 527100
1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(3-fluorophenyl)methyl]methanamine
CID 24715618
N-[(2,4-difluorophenyl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45948148
1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 45950029
N-[(2,4-difluorophenyl)methyl]-1-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950061
N-[(3-fluorophenyl)methyl]-1-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950063
N-[(2,4-difluorophenyl)methyl]-1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950069
3-Tert-butyl-1-{[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 45977609
1-[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 46137694
1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 46137695
1-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 46137699
3-Tert-butyl-1-{[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}urea
CID 46137968

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The IUPAC name of N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine (CID 178183404) is N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine.
What is the SMILES notation for N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The canonical SMILES for N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine is COCCCC/C(=N\OCCNCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
The InChIKey is IOHQMKFHRKXLTO-SZXQPVLSSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-28-15-6-5-9-21(19-10-12-20(13-11-19)22(23,24)25)27-29-16-14-26-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,26H,5-6,9,14-17H2,1H3/b27-21+.
What are the key properties of N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine?
N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine has a molecular weight of 408.46 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine is sourced from PubChem (CID 178183404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).