[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C22H23NO4 — CID 3051269

IUPAC[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCN(C)CC(OC(=O)C=CC=Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-23(2)15-21(18-9-4-3-5-10-18)27-22(24)11-7-6-8-17-12-13-19-20(14-17)26-16-25-19/h3-14,21H,15-16H2,1-2H3
InChIKeyRNOAWLFRSHTLIJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.83
Rot. Bonds7

About [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 3051269) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID3051269
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCN(C)CC(OC(=O)C=CC=Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-23(2)15-21(18-9-4-3-5-10-18)27-22(24)11-7-6-8-17-12-13-19-20(14-17)26-16-25-19/h3-14,21H,15-16H2,1-2H3
InChIKeyRNOAWLFRSHTLIJ-UHFFFAOYSA-N
XLogP3.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534638
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 118579967
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 88924123
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 3051269) is [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is CN(C)CC(OC(=O)C=CC=Cc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is RNOAWLFRSHTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-23(2)15-21(18-9-4-3-5-10-18)27-22(24)11-7-6-8-17-12-13-19-20(14-17)26-16-25-19/h3-14,21H,15-16H2,1-2H3.
What are the key properties of [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 365.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 3051269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).