N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide

C21H23F3N4O2 — CID 72599808

IUPACN-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
SMILESC/N=C(NOC)/C(=N\C)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O2/c1-14(15-9-7-10-17(12-15)21(22,23)24)27-30-13-16-8-5-6-11-18(16)19(25-2)20(26-3)28-29-4/h5-12H,13H2,1-4H3,(H,26,28)/b25-19-,27-14?
InChIKeyRXTWXNQTOIBSGW-VNAMLXKPSA-N
MW420.44 g/mol
LogP4.24
Rot. Bonds7

About N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide

N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide (PubChem CID 72599808) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide.

Molecular Properties

Compound NameN-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
PubChem CID72599808
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC NameN-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
SMILESC/N=C(NOC)/C(=N\C)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O2/c1-14(15-9-7-10-17(12-15)21(22,23)24)27-30-13-16-8-5-6-11-18(16)19(25-2)20(26-3)28-29-4/h5-12H,13H2,1-4H3,(H,26,28)/b25-19-,27-14?
InChIKeyRXTWXNQTOIBSGW-VNAMLXKPSA-N
XLogP4.24
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
The IUPAC name of N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide (CID 72599808) is N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide.
What is the SMILES notation for N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
The canonical SMILES for N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide is C/N=C(NOC)/C(=N\C)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
The InChIKey is RXTWXNQTOIBSGW-VNAMLXKPSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-14(15-9-7-10-17(12-15)21(22,23)24)27-30-13-16-8-5-6-11-18(16)19(25-2)20(26-3)28-29-4/h5-12H,13H2,1-4H3,(H,26,28)/b25-19-,27-14?.
What are the key properties of N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide has a molecular weight of 420.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N'-methyl-2-methylimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide is sourced from PubChem (CID 72599808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).