N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide

C21H22F3N3O2 — CID 143784384

IUPACN-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/C)c1ccc(N2CCOCC2)c(C)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H22F3N3O2/c1-14-13-16(7-8-18(14)27-9-11-28-12-10-27)15(2)26-20(25)17-5-3-4-6-19(17)29-21(22,23)24/h3-8,13,25H,9-12H2,1-2H3/b25-20-,26-15+
InChIKeySGICNIFVRWZTDC-KTEUCVJHSA-N
MW405.42 g/mol
LogP4.56
Rot. Bonds4

About N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide

N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 143784384) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
PubChem CID143784384
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/C)c1ccc(N2CCOCC2)c(C)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H22F3N3O2/c1-14-13-16(7-8-18(14)27-9-11-28-12-10-27)15(2)26-20(25)17-5-3-4-6-19(17)29-21(22,23)24/h3-8,13,25H,9-12H2,1-2H3/b25-20-,26-15+
InChIKeySGICNIFVRWZTDC-KTEUCVJHSA-N
XLogP4.56
TPSA57.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
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

3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-trifluoromethyl-phenylamino}-propenyl)-benzamidine
CID 18318188
4-[3-Propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide
CID 20673651
1-[2-methyl-4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]phenyl]piperidine
CID 71017369
3-[3-[4-(1-Ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
4-[4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 89191299
2-methyl-1-[4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]-2-(trifluoromethyl)phenyl]piperidine
CID 89191322
3-(Dibutylamino)-4-phenoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 89519151
N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 118181758
N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 118181775
4-(2-Fluoro-6-methoxyphenyl)-2-(2-morpholin-4-yl-2,3-dihydropyridine-4-carboximidoyl)aniline
CID 123972345
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-methyl-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 139942271
methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
CID 139942374

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide (CID 143784384) is N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide is [H]/N=C(\N=C(/C)c1ccc(N2CCOCC2)c(C)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is SGICNIFVRWZTDC-KTEUCVJHSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-14-13-16(7-8-18(14)27-9-11-28-12-10-27)15(2)26-20(25)17-5-3-4-6-19(17)29-21(22,23)24/h3-8,13,25H,9-12H2,1-2H3/b25-20-,26-15+.
What are the key properties of N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 405.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 143784384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).