potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide

C21H23F3KN3O2 — CID 157024217

IUPACpotassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide
SMILESC[N-]/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(C(F)(F)F)c1.[K+]
InChIInChI=1S/C21H23F3N3O2.K/c1-13-7-6-8-17(20(25-4)27-28-5)18(13)12-29-26-15(3)16-10-9-14(2)19(11-16)21(22,23)24;/h6-11H,12H2,1-5H3;/q-1;+1/b26-15+;
InChIKeyRBVNXTCWHVLYJB-UUXIZDQESA-N
MW445.53 g/mol
LogP2.58
Rot. Bonds6

About potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide

potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide (PubChem CID 157024217) has the molecular formula C21H23F3KN3O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide.

Molecular Properties

Compound Namepotassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide
PubChem CID157024217
Molecular FormulaC21H23F3KN3O2
Molecular Weight445.53 g/mol
Exact Mass445.14
IUPAC Namepotassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide
SMILESC[N-]/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(C(F)(F)F)c1.[K+]
InChIInChI=1S/C21H23F3N3O2.K/c1-13-7-6-8-17(20(25-4)27-28-5)18(13)12-29-26-15(3)16-10-9-14(2)19(11-16)21(22,23)24;/h6-11H,12H2,1-5H3;/q-1;+1/b26-15+;
InChIKeyRBVNXTCWHVLYJB-UUXIZDQESA-N
XLogP2.58
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide?
The IUPAC name of potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide (CID 157024217) is potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide.
What is the SMILES notation for potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide?
The canonical SMILES for potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide is C[N-]/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(C(F)(F)F)c1.[K+].
What is the InChIKey of potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide?
The InChIKey is RBVNXTCWHVLYJB-UUXIZDQESA-N. The full InChI is InChI=1S/C21H23F3N3O2.K/c1-13-7-6-8-17(20(25-4)27-28-5)18(13)12-29-26-15(3)16-10-9-14(2)19(11-16)21(22,23)24;/h6-11H,12H2,1-5H3;/q-1;+1/b26-15+;.
What are the key properties of potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide?
potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide has a molecular weight of 445.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(E)-N-methoxy-C-[3-methyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]carbonimidoyl]-methylazanide is sourced from PubChem (CID 157024217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).