2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate

C18H23NO3 — CID 72684756

IUPAC2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCCNC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C18H23NO3/c1-3-4-5-6-18(21)22-14-13-19-17(20)12-11-16-9-7-15(2)8-10-16/h3-10H,11-14H2,1-2H3,(H,19,20)
InChIKeyPLJFXIWNERDHQT-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.72
Rot. Bonds8

About 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate

2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate (PubChem CID 72684756) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate
PubChem CID72684756
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCCNC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C18H23NO3/c1-3-4-5-6-18(21)22-14-13-19-17(20)12-11-16-9-7-15(2)8-10-16/h3-10H,11-14H2,1-2H3,(H,19,20)
InChIKeyPLJFXIWNERDHQT-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
CID 19220427
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
N-(4-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 106845485
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
N-[2-[2-(diethylamino)ethoxy]ethyl]-3-(4-methylphenyl)propanamide
CID 110618477
3-chloro-N-[2-(4-methylphenyl)ethyl]propanamide
CID 82110151
3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
3-(4-methylphenyl)-N-[2-(3-phenoxypropanoylamino)ethyl]propanamide
CID 108542327
N-[2-(dimethylcarbamoylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 108574246
3-(4-methylphenyl)-N-(3-sulfamoylpropyl)propanamide
CID 55070556

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate?
The IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate (CID 72684756) is 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate.
What is the SMILES notation for 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate?
The canonical SMILES for 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate is CC=CC=CC(=O)OCCNC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate?
The InChIKey is PLJFXIWNERDHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-4-5-6-18(21)22-14-13-19-17(20)12-11-16-9-7-15(2)8-10-16/h3-10H,11-14H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate?
2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate has a molecular weight of 301.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)propanoylamino]ethyl hexa-2,4-dienoate is sourced from PubChem (CID 72684756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).