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

C22H24FN3O2 — CID 167445268

IUPACN'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(C2(OCc3ccccc3C#N)COC2)cc1C
InChIInChI=1S/C22H24FN3O2/c1-4-26(3)15-25-21-10-20(23)19(9-16(21)2)22(13-27-14-22)28-12-18-8-6-5-7-17(18)11-24/h5-10,15H,4,12-14H2,1-3H3/b25-15+
InChIKeyNHOJOLDRWRKDFM-MFKUBSTISA-N
MW381.45 g/mol
LogP4.06
Rot. Bonds7

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

N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 167445268) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID167445268
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC NameN'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(C2(OCc3ccccc3C#N)COC2)cc1C
InChIInChI=1S/C22H24FN3O2/c1-4-26(3)15-25-21-10-20(23)19(9-16(21)2)22(13-27-14-22)28-12-18-8-6-5-7-17(18)11-24/h5-10,15H,4,12-14H2,1-3H3/b25-15+
InChIKeyNHOJOLDRWRKDFM-MFKUBSTISA-N
XLogP4.06
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.06
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-ethyl-N'-[5-fluoro-4-[3-[(3-fluorophenyl)methoxy]oxetan-3-yl]-2-methylphenyl]-N-methylmethanimidamide
CID 167445284
N'-[4-[3-[(3,5-dimethylphenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445114
N'-[2,5-dimethyl-4-[3-[[2-(trifluoromethoxy)phenyl]methoxy]oxetan-3-yl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 167445095
N-ethyl-N'-[5-fluoro-2-methyl-4-(3-pyridin-2-yloxyoxetan-3-yl)phenyl]-N-methylmethanimidamide
CID 167445165
N'-[4-[(2-cyanophenyl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 139558679
N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445269
N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391860
N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391878
N'-[4-(2,5-dimethylanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197726
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850
N'-[4-(3,5-difluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197916
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 167445268) is N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)c(C2(OCc3ccccc3C#N)COC2)cc1C.
What is the InChIKey of N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NHOJOLDRWRKDFM-MFKUBSTISA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-4-26(3)15-25-21-10-20(23)19(9-16(21)2)22(13-27-14-22)28-12-18-8-6-5-7-17(18)11-24/h5-10,15H,4,12-14H2,1-3H3/b25-15+.
What are the key properties of N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 381.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 167445268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).