5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide

C16H19NO3 — CID 3054389

IUPAC5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
SMILESCCN(CC)C(=O)C=CC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO3/c1-3-17(4-2)16(18)8-6-5-7-13-9-10-14-15(11-13)20-12-19-14/h5-11H,3-4,12H2,1-2H3
InChIKeyHERKSPCMCQYVSE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.85
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide

5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide (PubChem CID 3054389) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
PubChem CID3054389
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
SMILESCCN(CC)C(=O)C=CC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO3/c1-3-17(4-2)16(18)8-6-5-7-13-9-10-14-15(11-13)20-12-19-14/h5-11H,3-4,12H2,1-2H3
InChIKeyHERKSPCMCQYVSE-UHFFFAOYSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 90335471
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide (CID 3054389) is 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide is CCN(CC)C(=O)C=CC=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide?
The InChIKey is HERKSPCMCQYVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-17(4-2)16(18)8-6-5-7-13-9-10-14-15(11-13)20-12-19-14/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide?
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide has a molecular weight of 273.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide is sourced from PubChem (CID 3054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).