N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline

C24H29F3N2O — CID 123527116

IUPACN-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCCC2CCCCC2)cc1
InChIInChI=1S/C24H29F3N2O/c1-18(29-30-17-20-7-11-22(12-8-20)24(25,26)27)21-9-13-23(14-10-21)28-16-15-19-5-3-2-4-6-19/h7-14,19,28H,2-6,15-17H2,1H3
InChIKeyPZGJSKKQRLBCJC-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.03
Rot. Bonds8

About N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline

N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline (PubChem CID 123527116) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline
PubChem CID123527116
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC NameN-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCCC2CCCCC2)cc1
InChIInChI=1S/C24H29F3N2O/c1-18(29-30-17-20-7-11-22(12-8-20)24(25,26)27)21-9-13-23(14-10-21)28-16-15-19-5-3-2-4-6-19/h7-14,19,28H,2-6,15-17H2,1H3
InChIKeyPZGJSKKQRLBCJC-UHFFFAOYSA-N
XLogP7.03
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline?
The IUPAC name of N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline (CID 123527116) is N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline.
What is the SMILES notation for N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline?
The canonical SMILES for N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline is CC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCCC2CCCCC2)cc1.
What is the InChIKey of N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline?
The InChIKey is PZGJSKKQRLBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O/c1-18(29-30-17-20-7-11-22(12-8-20)24(25,26)27)21-9-13-23(14-10-21)28-16-15-19-5-3-2-4-6-19/h7-14,19,28H,2-6,15-17H2,1H3.
What are the key properties of N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline?
N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline has a molecular weight of 418.50 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]aniline is sourced from PubChem (CID 123527116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).