N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C21H24ClFN2O2 — CID 167445269

IUPACN'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C2(OCc3ccc(F)cc3)COC2)cc1Cl
InChIInChI=1S/C21H24ClFN2O2/c1-4-25(3)14-24-20-9-15(2)18(10-19(20)22)21(12-26-13-21)27-11-16-5-7-17(23)8-6-16/h5-10,14H,4,11-13H2,1-3H3/b24-14+
InChIKeyXHYPVIFQYDOLKJ-ZVHZXABRSA-N
MW390.89 g/mol
LogP4.84
Rot. Bonds7

About N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 167445269) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID167445269
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC NameN'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C2(OCc3ccc(F)cc3)COC2)cc1Cl
InChIInChI=1S/C21H24ClFN2O2/c1-4-25(3)14-24-20-9-15(2)18(10-19(20)22)21(12-26-13-21)27-11-16-5-7-17(23)8-6-16/h5-10,14H,4,11-13H2,1-3H3/b24-14+
InChIKeyXHYPVIFQYDOLKJ-ZVHZXABRSA-N
XLogP4.84
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445258
N-ethyl-N'-[5-fluoro-4-[3-[(3-fluorophenyl)methoxy]oxetan-3-yl]-2-methylphenyl]-N-methylmethanimidamide
CID 167445284
N-ethyl-N'-[5-fluoro-4-[3-[(3-methoxyphenyl)methoxy]oxetan-3-yl]-2-methylphenyl]-N-methylmethanimidamide
CID 167445137
N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445268
N-ethyl-N'-[2-fluoro-4-[(4-fluorophenyl)methyl]-5-methylphenyl]-N-methylmethanimidamide
CID 146197682
N'-[2-chloro-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391810
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322913
N'-[2,5-dichloro-4-(2,4-difluoroanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197861
N-ethyl-N'-[5-fluoro-2-methyl-4-(3-pyridin-2-yloxyoxetan-3-yl)phenyl]-N-methylmethanimidamide
CID 167445165
N'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
N'-[2-cyclopropyl-4-(2-fluorophenoxy)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135123496

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 167445269) is N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(C2(OCc3ccc(F)cc3)COC2)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is XHYPVIFQYDOLKJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-4-25(3)14-24-20-9-15(2)18(10-19(20)22)21(12-26-13-21)27-11-16-5-7-17(23)8-6-16/h5-10,14H,4,11-13H2,1-3H3/b24-14+.
What are the key properties of N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 390.89 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 167445269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).