N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide

C23H26F4N2O3 — CID 167445260

IUPACN-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C2(OCc3cc(F)cc(C(F)(F)F)c3)COC2)cc1C
InChIInChI=1S/C23H26F4N2O3/c1-5-29(3)14-28-20-10-21(30-4)19(6-15(20)2)22(12-31-13-22)32-11-16-7-17(23(25,26)27)9-18(24)8-16/h6-10,14H,5,11-13H2,1-4H3/b28-14+
InChIKeyJNLVHNQFYVJRNA-CCVNUDIWSA-N
MW454.46 g/mol
LogP5.22
Rot. Bonds8

About N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide (PubChem CID 167445260) has the molecular formula C23H26F4N2O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
PubChem CID167445260
Molecular FormulaC23H26F4N2O3
Molecular Weight454.46 g/mol
Exact Mass454.19
IUPAC NameN-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C2(OCc3cc(F)cc(C(F)(F)F)c3)COC2)cc1C
InChIInChI=1S/C23H26F4N2O3/c1-5-29(3)14-28-20-10-21(30-4)19(6-15(20)2)22(12-31-13-22)32-11-16-7-17(23(25,26)27)9-18(24)8-16/h6-10,14H,5,11-13H2,1-4H3/b28-14+
InChIKeyJNLVHNQFYVJRNA-CCVNUDIWSA-N
XLogP5.22
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[3-[(3,5-dimethylphenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445114
N-ethyl-N'-[5-fluoro-4-[3-[(3-fluorophenyl)methoxy]oxetan-3-yl]-2-methylphenyl]-N-methylmethanimidamide
CID 167445284
N'-[2,5-dimethyl-4-[3-[[2-(trifluoromethoxy)phenyl]methoxy]oxetan-3-yl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 167445095
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447
N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445268
N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445258
N'-[4-(3-cyano-1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 134531708
N'-[4-(3,5-difluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197916
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 137362213
N'-[4-(1-cyclohexyl-1-hydroxyethyl)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146907182
N-ethyl-N'-[4-(2-hydroxy-4-methylpentan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
CID 147037586

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide (CID 167445260) is N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C2(OCc3cc(F)cc(C(F)(F)F)c3)COC2)cc1C.
What is the InChIKey of N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
The InChIKey is JNLVHNQFYVJRNA-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H26F4N2O3/c1-5-29(3)14-28-20-10-21(30-4)19(6-15(20)2)22(12-31-13-22)32-11-16-7-17(23(25,26)27)9-18(24)8-16/h6-10,14H,5,11-13H2,1-4H3/b28-14+.
What are the key properties of N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide has a molecular weight of 454.46 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]oxetan-3-yl]-5-methoxy-2-methylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 167445260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).