N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide

C19H22F3N5O2 — CID 134389236

IUPACN-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
SMILESCC/N=C(/COc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cn1)NN
InChIInChI=1S/C19H22F3N5O2/c1-3-24-17(26-23)12-28-18-9-6-15(10-25-18)13(2)27-29-11-14-4-7-16(8-5-14)19(20,21)22/h4-10H,3,11-12,23H2,1-2H3,(H,24,26)/b27-13+
InChIKeyVKJQLYUEJLRDFV-UVHMKAGCSA-N
MW409.41 g/mol
LogP3.30
Rot. Bonds8

About N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide

N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide (PubChem CID 134389236) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide.

Molecular Properties

Compound NameN-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
PubChem CID134389236
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC NameN-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
SMILESCC/N=C(/COc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cn1)NN
InChIInChI=1S/C19H22F3N5O2/c1-3-24-17(26-23)12-28-18-9-6-15(10-25-18)13(2)27-29-11-14-4-7-16(8-5-14)19(20,21)22/h4-10H,3,11-12,23H2,1-2H3,(H,24,26)/b27-13+
InChIKeyVKJQLYUEJLRDFV-UVHMKAGCSA-N
XLogP3.30
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
CID 123770471
1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
CID 118954280
1-[6-[(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)methoxy]-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954181
N'-amino-2-[[5-[(E)-N-[(4-ethoxyphenyl)methoxy]-C-methylcarbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134388914
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
CID 137298514
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
(E)-1-(4-prop-2-ynoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954273
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide?
The IUPAC name of N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide (CID 134389236) is N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide.
What is the SMILES notation for N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide?
The canonical SMILES for N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide is CC/N=C(/COc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cn1)NN.
What is the InChIKey of N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide?
The InChIKey is VKJQLYUEJLRDFV-UVHMKAGCSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-3-24-17(26-23)12-28-18-9-6-15(10-25-18)13(2)27-29-11-14-4-7-16(8-5-14)19(20,21)22/h4-10H,3,11-12,23H2,1-2H3,(H,24,26)/b27-13+.
What are the key properties of N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide?
N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide has a molecular weight of 409.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide is sourced from PubChem (CID 134389236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).