[1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate

C21H23NO5 — CID 11639258

IUPAC[1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate
SMILESCOc1ccc(C(CNC(=O)/C=C/c2ccccc2)OC(C)=O)cc1OC
InChIInChI=1S/C21H23NO5/c1-15(23)27-20(17-10-11-18(25-2)19(13-17)26-3)14-22-21(24)12-9-16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,22,24)/b12-9+
InChIKeyXULKPSWLPHAMGU-FMIVXFBMSA-N
MW369.42 g/mol
LogP3.14
Rot. Bonds8

About [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate

[1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate (PubChem CID 11639258) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate
PubChem CID11639258
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate
SMILESCOc1ccc(C(CNC(=O)/C=C/c2ccccc2)OC(C)=O)cc1OC
InChIInChI=1S/C21H23NO5/c1-15(23)27-20(17-10-11-18(25-2)19(13-17)26-3)14-22-21(24)12-9-16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,22,24)/b12-9+
InChIKeyXULKPSWLPHAMGU-FMIVXFBMSA-N
XLogP3.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate (CID 11639258) is [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate is COc1ccc(C(CNC(=O)/C=C/c2ccccc2)OC(C)=O)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate?
The InChIKey is XULKPSWLPHAMGU-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(23)27-20(17-10-11-18(25-2)19(13-17)26-3)14-22-21(24)12-9-16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,22,24)/b12-9+.
What are the key properties of [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate?
[1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate has a molecular weight of 369.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] acetate is sourced from PubChem (CID 11639258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).