N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide

C22H27F3N4O2 — CID 142162896

IUPACN'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide
SMILES[H]/N=C(/c1cc(CCC)c(OC(/C(N)=N/N)c2ccccc2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C22H27F3N4O2/c1-3-8-14-12-16(20(26)22(23,24)25)17(30)15(9-4-2)18(14)31-19(21(27)29-28)13-10-6-5-7-11-13/h5-7,10-12,19,26,30H,3-4,8-9,28H2,1-2H3,(H2,27,29)/b26-20-
InChIKeyVMNAAXJUUHSUKG-QOMWVZHYSA-N
MW436.48 g/mol
LogP4.58
Rot. Bonds9

About N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide

N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide (PubChem CID 142162896) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide
PubChem CID142162896
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide
SMILES[H]/N=C(/c1cc(CCC)c(OC(/C(N)=N/N)c2ccccc2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C22H27F3N4O2/c1-3-8-14-12-16(20(26)22(23,24)25)17(30)15(9-4-2)18(14)31-19(21(27)29-28)13-10-6-5-7-11-13/h5-7,10-12,19,26,30H,3-4,8-9,28H2,1-2H3,(H2,27,29)/b26-20-
InChIKeyVMNAAXJUUHSUKG-QOMWVZHYSA-N
XLogP4.58
TPSA117.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid
CID 142162867
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
CID 10202354
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
2-(4-propanoyl-2,6-dipropylphenoxy)-2-(4-propan-2-ylphenyl)ethanimidamide
CID 142162801
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid
CID 19080428
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
CID 10186568
2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
CID 87954125
methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate
CID 142162799
(2,4-dihydroxy-3,5-dipropylphenyl)-phenylmethanone
CID 23109143
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
CID 143505333
2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
CID 136612816
sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide
CID 161124959

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide?
The IUPAC name of N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide (CID 142162896) is N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide.
What is the SMILES notation for N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide?
The canonical SMILES for N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide is [H]/N=C(/c1cc(CCC)c(OC(/C(N)=N/N)c2ccccc2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide?
The InChIKey is VMNAAXJUUHSUKG-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-3-8-14-12-16(20(26)22(23,24)25)17(30)15(9-4-2)18(14)31-19(21(27)29-28)13-10-6-5-7-11-13/h5-7,10-12,19,26,30H,3-4,8-9,28H2,1-2H3,(H2,27,29)/b26-20-.
What are the key properties of N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide?
N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide has a molecular weight of 436.48 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide is sourced from PubChem (CID 142162896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).