2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide

C20H21ClF3N3O3 — CID 157023822

IUPAC2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C20H21ClF3N3O3/c1-12-6-5-7-16(19(25-3)27-28-4)17(12)11-29-26-13(2)15-9-8-14(10-18(15)21)30-20(22,23)24/h5-10H,11H2,1-4H3,(H,25,27)/b26-13+
InChIKeyLPRRQKHBPIANKE-LGJNPRDNSA-N
MW443.85 g/mol
LogP5.02
Rot. Bonds7

About 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide

2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide (PubChem CID 157023822) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
PubChem CID157023822
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C20H21ClF3N3O3/c1-12-6-5-7-16(19(25-3)27-28-4)17(12)11-29-26-13(2)15-9-8-14(10-18(15)21)30-20(22,23)24/h5-10H,11H2,1-4H3,(H,25,27)/b26-13+
InChIKeyLPRRQKHBPIANKE-LGJNPRDNSA-N
XLogP5.02
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503
chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
CID 157024500
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816
methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023858
(2E)-2-[2-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385187
N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide
CID 162729188
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
CID 157024441
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide?
The IUPAC name of 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide (CID 157023822) is 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide.
What is the SMILES notation for 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide?
The canonical SMILES for 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide is C/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide?
The InChIKey is LPRRQKHBPIANKE-LGJNPRDNSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3/c1-12-6-5-7-16(19(25-3)27-28-4)17(12)11-29-26-13(2)15-9-8-14(10-18(15)21)30-20(22,23)24/h5-10H,11H2,1-4H3,(H,25,27)/b26-13+.
What are the key properties of 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide?
2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide has a molecular weight of 443.85 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide is sourced from PubChem (CID 157023822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).