N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide

C19H21F3N4O3 — CID 137298514

IUPACN-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
SMILESC/N=C(/COc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c(O)c1)NN
InChIInChI=1S/C19H21F3N4O3/c1-12(26-29-10-13-3-5-14(6-4-13)19(20,21)22)16-8-7-15(9-17(16)27)28-11-18(24-2)25-23/h3-9,27H,10-11,23H2,1-2H3,(H,24,25)/b26-12+
InChIKeyPQIXSFYUXTUHHB-RPPGKUMJSA-N
MW410.40 g/mol
LogP3.22
Rot. Bonds7

About N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide

N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide (PubChem CID 137298514) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
PubChem CID137298514
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC NameN-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
SMILESC/N=C(/COc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c(O)c1)NN
InChIInChI=1S/C19H21F3N4O3/c1-12(26-29-10-13-3-5-14(6-4-13)19(20,21)22)16-8-7-15(9-17(16)27)28-11-18(24-2)25-23/h3-9,27H,10-11,23H2,1-2H3,(H,24,25)/b26-12+
InChIKeyPQIXSFYUXTUHHB-RPPGKUMJSA-N
XLogP3.22
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
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

N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134389236
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
CID 123691657
CID 123691657
(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
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802
1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954185
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
CID 139659808
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
(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-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide?
The IUPAC name of N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide (CID 137298514) is N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide.
What is the SMILES notation for N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide?
The canonical SMILES for N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide is C/N=C(/COc1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c(O)c1)NN.
What is the InChIKey of N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide?
The InChIKey is PQIXSFYUXTUHHB-RPPGKUMJSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12(26-29-10-13-3-5-14(6-4-13)19(20,21)22)16-8-7-15(9-17(16)27)28-11-18(24-2)25-23/h3-9,27H,10-11,23H2,1-2H3,(H,24,25)/b26-12+.
What are the key properties of N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide?
N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide has a molecular weight of 410.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide is sourced from PubChem (CID 137298514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).