(E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one

C27H30N2O2 — CID 11341562

IUPAC(E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1
InChIInChI=1S/C27H30N2O2/c1-19-15-20(2)17-24(16-19)22-8-12-27(31-14-13-29(3)4)23(18-22)7-11-26(30)21-5-9-25(28)10-6-21/h5-12,15-18H,13-14,28H2,1-4H3/b11-7+
InChIKeyNLCUMDCZCLDARQ-YRNVUSSQSA-N
MW414.55 g/mol
LogP5.39
Rot. Bonds8

About (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (PubChem CID 11341562) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
PubChem CID11341562
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1
InChIInChI=1S/C27H30N2O2/c1-19-15-20(2)17-24(16-19)22-8-12-27(31-14-13-29(3)4)23(18-22)7-11-26(30)21-5-9-25(28)10-6-21/h5-12,15-18H,13-14,28H2,1-4H3/b11-7+
InChIKeyNLCUMDCZCLDARQ-YRNVUSSQSA-N
XLogP5.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (CID 11341562) is (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?
The InChIKey is NLCUMDCZCLDARQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19-15-20(2)17-24(16-19)22-8-12-27(31-14-13-29(3)4)23(18-22)7-11-26(30)21-5-9-25(28)10-6-21/h5-12,15-18H,13-14,28H2,1-4H3/b11-7+.
What are the key properties of (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 414.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11341562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).