4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline

C22H23NO2S — CID 145343127

IUPAC4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline
SMILESCCOc1cc(/C=C/c2ccc(NOCc3cccs3)cc2)ccc1C
InChIInChI=1S/C22H23NO2S/c1-3-24-22-15-19(7-6-17(22)2)9-8-18-10-12-20(13-11-18)23-25-16-21-5-4-14-26-21/h4-15,23H,3,16H2,1-2H3/b9-8+
InChIKeyUZIBNDISYDXONU-CMDGGOBGSA-N
MW365.50 g/mol
LogP6.17
Rot. Bonds8

About 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline

4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline (PubChem CID 145343127) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline.

Molecular Properties

Compound Name4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline
PubChem CID145343127
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline
SMILESCCOc1cc(/C=C/c2ccc(NOCc3cccs3)cc2)ccc1C
InChIInChI=1S/C22H23NO2S/c1-3-24-22-15-19(7-6-17(22)2)9-8-18-10-12-20(13-11-18)23-25-16-21-5-4-14-26-21/h4-15,23H,3,16H2,1-2H3/b9-8+
InChIKeyUZIBNDISYDXONU-CMDGGOBGSA-N
XLogP6.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline?
The IUPAC name of 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline (CID 145343127) is 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline.
What is the SMILES notation for 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline?
The canonical SMILES for 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline is CCOc1cc(/C=C/c2ccc(NOCc3cccs3)cc2)ccc1C.
What is the InChIKey of 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline?
The InChIKey is UZIBNDISYDXONU-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-3-24-22-15-19(7-6-17(22)2)9-8-18-10-12-20(13-11-18)23-25-16-21-5-4-14-26-21/h4-15,23H,3,16H2,1-2H3/b9-8+.
What are the key properties of 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline?
4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline has a molecular weight of 365.50 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-N-(thiophen-2-ylmethoxy)aniline is sourced from PubChem (CID 145343127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).