(1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine

C24H27F3N2O — CID 164901351

IUPAC(1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine
SMILESC=C(N/C(C(=C)C)=C(/NC)c1ccc(C)cc1)OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O/c1-15(2)22(23(28-6)19-13-11-16(3)12-14-19)29-18(5)30-17(4)20-9-7-8-10-21(20)24(25,26)27/h7-14,17,28-29H,1,5H2,2-4,6H3/b23-22+
InChIKeyWCXNFLYLNHHYLT-GHVJWSGMSA-N
MW416.49 g/mol
LogP6.32
Rot. Bonds8

About (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine

(1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine (PubChem CID 164901351) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine
PubChem CID164901351
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine
SMILESC=C(N/C(C(=C)C)=C(/NC)c1ccc(C)cc1)OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O/c1-15(2)22(23(28-6)19-13-11-16(3)12-14-19)29-18(5)30-17(4)20-9-7-8-10-21(20)24(25,26)27/h7-14,17,28-29H,1,5H2,2-4,6H3/b23-22+
InChIKeyWCXNFLYLNHHYLT-GHVJWSGMSA-N
XLogP6.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine?
The IUPAC name of (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine (CID 164901351) is (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine?
The canonical SMILES for (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine is C=C(N/C(C(=C)C)=C(/NC)c1ccc(C)cc1)OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine?
The InChIKey is WCXNFLYLNHHYLT-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H27F3N2O/c1-15(2)22(23(28-6)19-13-11-16(3)12-14-19)29-18(5)30-17(4)20-9-7-8-10-21(20)24(25,26)27/h7-14,17,28-29H,1,5H2,2-4,6H3/b23-22+.
What are the key properties of (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine?
(1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine has a molecular weight of 416.49 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N,3-dimethyl-1-(4-methylphenyl)-2-N-[1-[1-[2-(trifluoromethyl)phenyl]ethoxy]ethenyl]buta-1,3-diene-1,2-diamine is sourced from PubChem (CID 164901351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).