(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide

C22H32F3N3 — CID 123619177

IUPAC(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide
SMILESC/C(=C\C(=N\CC(C)(C)CC(C)(C)C)\N=C(/C)N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H32F3N3/c1-15(17-8-10-18(11-9-17)22(23,24)25)12-19(28-16(2)26)27-14-21(6,7)13-20(3,4)5/h8-12H,13-14H2,1-7H3,(H2,26,27,28)/b15-12+
InChIKeyUJWAICHEIMDTEK-NTCAYCPXSA-N
MW395.51 g/mol
LogP6.35
Rot. Bonds5

About (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide

(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide (PubChem CID 123619177) has the molecular formula C22H32F3N3 and a molecular weight of 395.51 g/mol. Its IUPAC name is (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide
PubChem CID123619177
Molecular FormulaC22H32F3N3
Molecular Weight395.51 g/mol
Exact Mass395.25
IUPAC Name(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide
SMILESC/C(=C\C(=N\CC(C)(C)CC(C)(C)C)\N=C(/C)N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H32F3N3/c1-15(17-8-10-18(11-9-17)22(23,24)25)12-19(28-16(2)26)27-14-21(6,7)13-20(3,4)5/h8-12H,13-14H2,1-7H3,(H2,26,27,28)/b15-12+
InChIKeyUJWAICHEIMDTEK-NTCAYCPXSA-N
XLogP6.35
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.35
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)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide?
The IUPAC name of (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide (CID 123619177) is (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide.
What is the SMILES notation for (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide?
The canonical SMILES for (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide is C/C(=C\C(=N\CC(C)(C)CC(C)(C)C)\N=C(/C)N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide?
The InChIKey is UJWAICHEIMDTEK-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H32F3N3/c1-15(17-8-10-18(11-9-17)22(23,24)25)12-19(28-16(2)26)27-14-21(6,7)13-20(3,4)5/h8-12H,13-14H2,1-7H3,(H2,26,27,28)/b15-12+.
What are the key properties of (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide?
(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide has a molecular weight of 395.51 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide is sourced from PubChem (CID 123619177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).