4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline

C25H34N2O — CID 19861538

IUPAC4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline
SMILESCCOC(/C=C/C=C/c1ccc(N(C)C)cc1C)c1ccc(N(C)C)cc1C
InChIInChI=1S/C25H34N2O/c1-8-28-25(24-16-15-23(27(6)7)18-20(24)3)12-10-9-11-21-13-14-22(26(4)5)17-19(21)2/h9-18,25H,8H2,1-7H3/b11-9+,12-10+
InChIKeyHEEGKELNHXRRHF-WGDLNXRISA-N
MW378.56 g/mol
LogP5.78
Rot. Bonds8

About 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline

4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline (PubChem CID 19861538) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline
PubChem CID19861538
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline
SMILESCCOC(/C=C/C=C/c1ccc(N(C)C)cc1C)c1ccc(N(C)C)cc1C
InChIInChI=1S/C25H34N2O/c1-8-28-25(24-16-15-23(27(6)7)18-20(24)3)12-10-9-11-21-13-14-22(26(4)5)17-19(21)2/h9-18,25H,8H2,1-7H3/b11-9+,12-10+
InChIKeyHEEGKELNHXRRHF-WGDLNXRISA-N
XLogP5.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline?
The IUPAC name of 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline (CID 19861538) is 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline.
What is the SMILES notation for 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline?
The canonical SMILES for 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline is CCOC(/C=C/C=C/c1ccc(N(C)C)cc1C)c1ccc(N(C)C)cc1C.
What is the InChIKey of 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline?
The InChIKey is HEEGKELNHXRRHF-WGDLNXRISA-N. The full InChI is InChI=1S/C25H34N2O/c1-8-28-25(24-16-15-23(27(6)7)18-20(24)3)12-10-9-11-21-13-14-22(26(4)5)17-19(21)2/h9-18,25H,8H2,1-7H3/b11-9+,12-10+.
What are the key properties of 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline?
4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline has a molecular weight of 378.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline is sourced from PubChem (CID 19861538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).