N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide

C22H22F3N3O2 — CID 162385314

IUPACN-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-6-5-7-19(21(26-3)28-29-4)20(15)14-30-27-16(2)8-9-17-10-12-18(13-11-17)22(23,24)25/h5-7,10-13H,14H2,1-4H3,(H,26,28)/b27-16+
InChIKeyPNKOEZPTIDIOGR-JVWAILMASA-N
MW417.43 g/mol
LogP4.49
Rot. Bonds5

About N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide

N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide (PubChem CID 162385314) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide
PubChem CID162385314
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-6-5-7-19(21(26-3)28-29-4)20(15)14-30-27-16(2)8-9-17-10-12-18(13-11-17)22(23,24)25/h5-7,10-13H,14H2,1-4H3,(H,26,28)/b27-16+
InChIKeyPNKOEZPTIDIOGR-JVWAILMASA-N
XLogP4.49
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.49
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide?
The IUPAC name of N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide (CID 162385314) is N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide?
The canonical SMILES for N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide is C/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide?
The InChIKey is PNKOEZPTIDIOGR-JVWAILMASA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-6-5-7-19(21(26-3)28-29-4)20(15)14-30-27-16(2)8-9-17-10-12-18(13-11-17)22(23,24)25/h5-7,10-13H,14H2,1-4H3,(H,26,28)/b27-16+.
What are the key properties of N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide?
N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide has a molecular weight of 417.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N',3-dimethyl-2-[[(E)-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ylideneamino]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 162385314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).