N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide

C19H21F3N4O3 — CID 134389071

IUPACN'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide
SMILESCOc1cc(CO/N=C(\C)c2ccc(OC/C(N)=N/N)cc2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-12(14-4-6-15(7-5-14)28-11-18(23)25-24)26-29-10-13-3-8-16(19(20,21)22)17(9-13)27-2/h3-9H,10-11,24H2,1-2H3,(H2,23,25)/b26-12+
InChIKeyGFTSIOKVXPJXMX-RPPGKUMJSA-N
MW410.40 g/mol
LogP3.26
Rot. Bonds8

About N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide

N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide (PubChem CID 134389071) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide
PubChem CID134389071
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC NameN'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide
SMILESCOc1cc(CO/N=C(\C)c2ccc(OC/C(N)=N/N)cc2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-12(14-4-6-15(7-5-14)28-11-18(23)25-24)26-29-10-13-3-8-16(19(20,21)22)17(9-13)27-2/h3-9H,10-11,24H2,1-2H3,(H2,23,25)/b26-12+
InChIKeyGFTSIOKVXPJXMX-RPPGKUMJSA-N
XLogP3.26
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.26
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

5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione
CID 118238876
N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
CID 118954275
(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 134389241
N'-amino-2-[[5-[(E)-N-[(4-ethoxyphenyl)methoxy]-C-methylcarbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134388914
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118238893
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
(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)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide?
The IUPAC name of N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide (CID 134389071) is N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide.
What is the SMILES notation for N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide?
The canonical SMILES for N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide is COc1cc(CO/N=C(\C)c2ccc(OC/C(N)=N/N)cc2)ccc1C(F)(F)F.
What is the InChIKey of N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide?
The InChIKey is GFTSIOKVXPJXMX-RPPGKUMJSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12(14-4-6-15(7-5-14)28-11-18(23)25-24)26-29-10-13-3-8-16(19(20,21)22)17(9-13)27-2/h3-9H,10-11,24H2,1-2H3,(H2,23,25)/b26-12+.
What are the key properties of N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide?
N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide has a molecular weight of 410.40 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide is sourced from PubChem (CID 134389071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).