(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide

C24H36F3N3 — CID 123445057

IUPAC(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide
SMILESCCC(C)/C(=C\C(=N\CC(C)(C)CC(C)C)\N=C(/C)N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H36F3N3/c1-8-17(4)21(19-9-11-20(12-10-19)24(25,26)27)13-22(30-18(5)28)29-15-23(6,7)14-16(2)3/h9-13,16-17H,8,14-15H2,1-7H3,(H2,28,29,30)/b21-13+
InChIKeyFHVWHIMMYIFCGR-FYJGNVAPSA-N
MW423.57 g/mol
LogP6.98
Rot. Bonds8

About (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide

(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide (PubChem CID 123445057) has the molecular formula C24H36F3N3 and a molecular weight of 423.57 g/mol. Its IUPAC name is (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide.

Molecular Properties

Compound Name(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide
PubChem CID123445057
Molecular FormulaC24H36F3N3
Molecular Weight423.57 g/mol
Exact Mass423.29
IUPAC Name(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide
SMILESCCC(C)/C(=C\C(=N\CC(C)(C)CC(C)C)\N=C(/C)N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H36F3N3/c1-8-17(4)21(19-9-11-20(12-10-19)24(25,26)27)13-22(30-18(5)28)29-15-23(6,7)14-16(2)3/h9-13,16-17H,8,14-15H2,1-7H3,(H2,28,29,30)/b21-13+
InChIKeyFHVWHIMMYIFCGR-FYJGNVAPSA-N
XLogP6.98
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide?
The IUPAC name of (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide (CID 123445057) is (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide.
What is the SMILES notation for (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide?
The canonical SMILES for (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide is CCC(C)/C(=C\C(=N\CC(C)(C)CC(C)C)\N=C(/C)N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide?
The InChIKey is FHVWHIMMYIFCGR-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H36F3N3/c1-8-17(4)21(19-9-11-20(12-10-19)24(25,26)27)13-22(30-18(5)28)29-15-23(6,7)14-16(2)3/h9-13,16-17H,8,14-15H2,1-7H3,(H2,28,29,30)/b21-13+.
What are the key properties of (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide?
(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide has a molecular weight of 423.57 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide is sourced from PubChem (CID 123445057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).