N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide

C21H25F3N2O2 — CID 129274661

IUPACN,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide
SMILESCCN(/C=N/c1cc(OC)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)CC
InChIInChI=1S/C21H25F3N2O2/c1-5-26(6-2)14-25-18-13-19(28-4)17(12-15(18)3)20(27,21(22,23)24)16-10-8-7-9-11-16/h7-14,27H,5-6H2,1-4H3/b25-14+
InChIKeyFPPSXBDAYLVIGQ-AFUMVMLFSA-N
MW394.44 g/mol
LogP4.80
Rot. Bonds7

About N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide

N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide (PubChem CID 129274661) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide.

Molecular Properties

Compound NameN,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide
PubChem CID129274661
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide
SMILESCCN(/C=N/c1cc(OC)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)CC
InChIInChI=1S/C21H25F3N2O2/c1-5-26(6-2)14-25-18-13-19(28-4)17(12-15(18)3)20(27,21(22,23)24)16-10-8-7-9-11-16/h7-14,27H,5-6H2,1-4H3/b25-14+
InChIKeyFPPSXBDAYLVIGQ-AFUMVMLFSA-N
XLogP4.80
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide?
The IUPAC name of N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide (CID 129274661) is N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide.
What is the SMILES notation for N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide?
The canonical SMILES for N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide is CCN(/C=N/c1cc(OC)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)CC.
What is the InChIKey of N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide?
The InChIKey is FPPSXBDAYLVIGQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-5-26(6-2)14-25-18-13-19(28-4)17(12-15(18)3)20(27,21(22,23)24)16-10-8-7-9-11-16/h7-14,27H,5-6H2,1-4H3/b25-14+.
What are the key properties of N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide?
N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide has a molecular weight of 394.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]methanimidamide is sourced from PubChem (CID 129274661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).